N-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline

C37H53N7O — CID 177364543

IUPACN-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline
SMILESC/C=C1/CCN(c2cnc3c(c2C)N(C)CCO3)C/C1=C/C(=C/CC)Nc1ccc(N2CCC(CN3CCNCC3)CC2)cc1
InChIInChI=1S/C37H53N7O/c1-5-7-33(40-32-8-10-34(11-9-32)43-17-12-29(13-18-43)26-42-20-15-38-16-21-42)24-31-27-44(19-14-30(31)6-2)35-25-39-37-36(28(35)3)41(4)22-23-45-37/h6-11,24-25,29,38,40H,5,12-23,26-27H2,1-4H3/b30-6-,31-24-,33-7-
InChIKeyBYXPHLZNPJUGSL-ZIQBPJKMSA-N
MW611.88 g/mol
LogP5.83
Rot. Bonds8

About N-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline

N-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline (PubChem CID 177364543) has the molecular formula C37H53N7O and a molecular weight of 611.88 g/mol. Its IUPAC name is N-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound NameN-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline
PubChem CID177364543
Molecular FormulaC37H53N7O
Molecular Weight611.88 g/mol
Exact Mass611.43
IUPAC NameN-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline
SMILESC/C=C1/CCN(c2cnc3c(c2C)N(C)CCO3)C/C1=C/C(=C/CC)Nc1ccc(N2CCC(CN3CCNCC3)CC2)cc1
InChIInChI=1S/C37H53N7O/c1-5-7-33(40-32-8-10-34(11-9-32)43-17-12-29(13-18-43)26-42-20-15-38-16-21-42)24-31-27-44(19-14-30(31)6-2)35-25-39-37-36(28(35)3)41(4)22-23-45-37/h6-11,24-25,29,38,40H,5,12-23,26-27H2,1-4H3/b30-6-,31-24-,33-7-
InChIKeyBYXPHLZNPJUGSL-ZIQBPJKMSA-N
XLogP5.83
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.88
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline with MolForge

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Related Compounds

tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177362646
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 177363622
3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one
CID 177362431
1-[[1-(4-methylphenyl)piperidin-4-yl]methyl]piperazine
CID 171070054
tert-butyl 8-methyl-7-[2-[4-(4-methylpiperazin-1-yl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324402
N-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-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-amine
CID 177364745
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
tert-butyl 8-methyl-7-[2-[4-[1-[4-[4-(5-methylheptan-3-yl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177362165
tert-butyl 7-[2-[4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177198262
ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane
CID 171069899
tert-butyl 7-[2-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-1-yl]piperidin-1-yl]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 177362354
1-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]propan-1-one
CID 115938950

Frequently Asked Questions

What is the IUPAC name of N-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline?
The IUPAC name of N-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline (CID 177364543) is N-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline.
What is the SMILES notation for N-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline?
The canonical SMILES for N-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline is C/C=C1/CCN(c2cnc3c(c2C)N(C)CCO3)C/C1=C/C(=C/CC)Nc1ccc(N2CCC(CN3CCNCC3)CC2)cc1.
What is the InChIKey of N-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline?
The InChIKey is BYXPHLZNPJUGSL-ZIQBPJKMSA-N. The full InChI is InChI=1S/C37H53N7O/c1-5-7-33(40-32-8-10-34(11-9-32)43-17-12-29(13-18-43)26-42-20-15-38-16-21-42)24-31-27-44(19-14-30(31)6-2)35-25-39-37-36(28(35)3)41(4)22-23-45-37/h6-11,24-25,29,38,40H,5,12-23,26-27H2,1-4H3/b30-6-,31-24-,33-7-.
What are the key properties of N-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline?
N-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline has a molecular weight of 611.88 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,1E)-1-[(4Z)-1-(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-ethylidenepiperidin-3-ylidene]pent-2-en-2-yl]-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 177364543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).