ethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one

C54H75N9O5 — CID 177363059

IUPACethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one
SMILESC/C=C1/CCN(c2cnc3c(c2C)NCCO3)C/C1=N/C(=C/CC)Nc1ccc(CC(=O)N2CCN(C3CN(c4ccc(CCCC5CCC(=O)NC5=O)c(C)c4)C3)CC2)cc1.CC.CC(C)=O
InChIInChI=1S/C49H63N9O4.C3H6O.C2H6/c1-5-8-44(53-42-32-57(21-19-36(42)6-2)43-29-51-49-47(34(43)4)50-20-26-62-49)52-39-15-11-35(12-16-39)28-46(60)56-24-22-55(23-25-56)41-30-58(31-41)40-17-13-37(33(3)27-40)9-7-10-38-14-18-45(59)54-48(38)61;1-3(2)4;1-2/h6,8,11-13,15-17,27,29,38,41,50,52H,5,7,9-10,14,18-26,28,30-32H2,1-4H3,(H,54,59,61);1-2H3;1-2H3/b36-6-,44-8+,53-42-;;
InChIKeyYDHCVDGVUUSEHO-WHBHOABVSA-N
MW930.25 g/mol
LogP8.04
Rot. Bonds13

About ethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one

ethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one (PubChem CID 177363059) has the molecular formula C54H75N9O5 and a molecular weight of 930.25 g/mol. Its IUPAC name is ethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one.

Molecular Properties

Compound Nameethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one
PubChem CID177363059
Molecular FormulaC54H75N9O5
Molecular Weight930.25 g/mol
Exact Mass929.59
IUPAC Nameethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one
SMILESC/C=C1/CCN(c2cnc3c(c2C)NCCO3)C/C1=N/C(=C/CC)Nc1ccc(CC(=O)N2CCN(C3CN(c4ccc(CCCC5CCC(=O)NC5=O)c(C)c4)C3)CC2)cc1.CC.CC(C)=O
InChIInChI=1S/C49H63N9O4.C3H6O.C2H6/c1-5-8-44(53-42-32-57(21-19-36(42)6-2)43-29-51-49-47(34(43)4)50-20-26-62-49)52-39-15-11-35(12-16-39)28-46(60)56-24-22-55(23-25-56)41-30-58(31-41)40-17-13-37(33(3)27-40)9-7-10-38-14-18-45(59)54-48(38)61;1-3(2)4;1-2/h6,8,11-13,15-17,27,29,38,41,50,52H,5,7,9-10,14,18-26,28,30-32H2,1-4H3,(H,54,59,61);1-2H3;1-2H3/b36-6-,44-8+,53-42-;;
InChIKeyYDHCVDGVUUSEHO-WHBHOABVSA-N
XLogP8.04
TPSA151.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.25
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[4-[1-[2-[2-methyl-4-[[3-methyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3,5,6,8-tetrahydro-2H-1,7-naphthyridin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenyl]methyl]piperidine-2,6-dione;molecular hydrogen
CID 177362598
3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
CID 177363416
3-[4-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione
CID 177363611
1-[4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione
CID 177362648
1-[4-[3-[4-[2-[5-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177363712
3-[4-[4-[1-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 177362488
3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
CID 177198061
tert-butyl 7-[2-[4-[2-[4-[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177364430
tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177363568
3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
CID 177197790
3-[4-[3-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
CID 177363443
3-[1-methyl-6-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 177197520

Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one?
The IUPAC name of ethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one (CID 177363059) is ethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one.
What is the SMILES notation for ethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one?
The canonical SMILES for ethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one is C/C=C1/CCN(c2cnc3c(c2C)NCCO3)C/C1=N/C(=C/CC)Nc1ccc(CC(=O)N2CCN(C3CN(c4ccc(CCCC5CCC(=O)NC5=O)c(C)c4)C3)CC2)cc1.CC.CC(C)=O.
What is the InChIKey of ethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one?
The InChIKey is YDHCVDGVUUSEHO-WHBHOABVSA-N. The full InChI is InChI=1S/C49H63N9O4.C3H6O.C2H6/c1-5-8-44(53-42-32-57(21-19-36(42)6-2)43-29-51-49-47(34(43)4)50-20-26-62-49)52-39-15-11-35(12-16-39)28-46(60)56-24-22-55(23-25-56)41-30-58(31-41)40-17-13-37(33(3)27-40)9-7-10-38-14-18-45(59)54-48(38)61;1-3(2)4;1-2/h6,8,11-13,15-17,27,29,38,41,50,52H,5,7,9-10,14,18-26,28,30-32H2,1-4H3,(H,54,59,61);1-2H3;1-2H3/b36-6-,44-8+,53-42-;;.
What are the key properties of ethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one?
ethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one has a molecular weight of 930.25 g/mol, XLogP of 8.04, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-[4-[3-[4-[2-[4-[[(E)-1-[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]but-1-enyl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-2-methylphenyl]propyl]piperidine-2,6-dione;propan-2-one is sourced from PubChem (CID 177363059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).