propan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate

C32H44ClN5O4 — CID 143201063

IUPACpropan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate
SMILESC=C1C=C(C(NC(=O)C(CC)(CC)OC)c2cncn2C)c2cc(Cl)ccc2C(N2CCN(C(=O)OC(C)C)CC2)C1
InChIInChI=1S/C32H44ClN5O4/c1-8-32(9-2,41-7)30(39)35-29(28-19-34-20-36(28)6)26-16-22(5)17-27(24-11-10-23(33)18-25(24)26)37-12-14-38(15-13-37)31(40)42-21(3)4/h10-11,16,18-21,27,29H,5,8-9,12-15,17H2,1-4,6-7H3,(H,35,39)
InChIKeyUSBYDUSYVRIJPN-UHFFFAOYSA-N
MW598.19 g/mol
LogP5.68
Rot. Bonds9

About propan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate

propan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate (PubChem CID 143201063) has the molecular formula C32H44ClN5O4 and a molecular weight of 598.19 g/mol. Its IUPAC name is propan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate
PubChem CID143201063
Molecular FormulaC32H44ClN5O4
Molecular Weight598.19 g/mol
Exact Mass597.31
IUPAC Namepropan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate
SMILESC=C1C=C(C(NC(=O)C(CC)(CC)OC)c2cncn2C)c2cc(Cl)ccc2C(N2CCN(C(=O)OC(C)C)CC2)C1
InChIInChI=1S/C32H44ClN5O4/c1-8-32(9-2,41-7)30(39)35-29(28-19-34-20-36(28)6)26-16-22(5)17-27(24-11-10-23(33)18-25(24)26)37-12-14-38(15-13-37)31(40)42-21(3)4/h10-11,16,18-21,27,29H,5,8-9,12-15,17H2,1-4,6-7H3,(H,35,39)
InChIKeyUSBYDUSYVRIJPN-UHFFFAOYSA-N
XLogP5.68
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.19
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 11456241
pentan-3-yl 4-[(7E)-7-[(Z)-3-aminoprop-2-enylidene]-3-chloro-5-[methylamino-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate
CID 143513077
butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate
CID 143200893
2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate
CID 143001872
propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 142277723
propan-2-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 11714171
tert-butyl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59677613
(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate)
CID 159336478
(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 142880766
(1-methylcyclopropyl) 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 71043780
(1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 11169512
2,2-dimethylpropyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 11204432

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate (CID 143201063) is propan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate is C=C1C=C(C(NC(=O)C(CC)(CC)OC)c2cncn2C)c2cc(Cl)ccc2C(N2CCN(C(=O)OC(C)C)CC2)C1.
What is the InChIKey of propan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate?
The InChIKey is USBYDUSYVRIJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN5O4/c1-8-32(9-2,41-7)30(39)35-29(28-19-34-20-36(28)6)26-16-22(5)17-27(24-11-10-23(33)18-25(24)26)37-12-14-38(15-13-37)31(40)42-21(3)4/h10-11,16,18-21,27,29H,5,8-9,12-15,17H2,1-4,6-7H3,(H,35,39).
What are the key properties of propan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate?
propan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate has a molecular weight of 598.19 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate is sourced from PubChem (CID 143201063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).