benzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate

C31H41N5O3 — CID 139547532

IUPACbenzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate
SMILESCC(C)C1CCC(N2CCC(n3c(CNC(=O)OCc4ccccc4)c(/C=N\O)c4cccnc43)CC2)CC1
InChIInChI=1S/C31H41N5O3/c1-22(2)24-10-12-25(13-11-24)35-17-14-26(15-18-35)36-29(28(19-34-38)27-9-6-16-32-30(27)36)20-33-31(37)39-21-23-7-4-3-5-8-23/h3-9,16,19,22,24-26,38H,10-15,17-18,20-21H2,1-2H3,(H,33,37)/b34-19-
InChIKeyMUTNXCXYRTVFLX-FZKWRIDDSA-N
MW531.70 g/mol
LogP6.12
Rot. Bonds8

About benzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate

benzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate (PubChem CID 139547532) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is benzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate
PubChem CID139547532
Molecular FormulaC31H41N5O3
Molecular Weight531.70 g/mol
Exact Mass531.32
IUPAC Namebenzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate
SMILESCC(C)C1CCC(N2CCC(n3c(CNC(=O)OCc4ccccc4)c(/C=N\O)c4cccnc43)CC2)CC1
InChIInChI=1S/C31H41N5O3/c1-22(2)24-10-12-25(13-11-24)35-17-14-26(15-18-35)36-29(28(19-34-38)27-9-6-16-32-30(27)36)20-33-31(37)39-21-23-7-4-3-5-8-23/h3-9,16,19,22,24-26,38H,10-15,17-18,20-21H2,1-2H3,(H,33,37)/b34-19-
InChIKeyMUTNXCXYRTVFLX-FZKWRIDDSA-N
XLogP6.12
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate with MolForge

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Related Compounds

benzyl N-[[5-methyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl]carbamate
CID 139547430
2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate
CID 134578307
[3-(methoxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl sulfamate
CID 134563649
benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate
CID 59362143
1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 165478968
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid
CID 68603488
benzyl N-[1-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 166203065
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
benzyl 4-(2-acetylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 71628881
[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate
CID 135367933

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate (CID 139547532) is benzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate is CC(C)C1CCC(N2CCC(n3c(CNC(=O)OCc4ccccc4)c(/C=N\O)c4cccnc43)CC2)CC1.
What is the InChIKey of benzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate?
The InChIKey is MUTNXCXYRTVFLX-FZKWRIDDSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-22(2)24-10-12-25(13-11-24)35-17-14-26(15-18-35)36-29(28(19-34-38)27-9-6-16-32-30(27)36)20-33-31(37)39-21-23-7-4-3-5-8-23/h3-9,16,19,22,24-26,38H,10-15,17-18,20-21H2,1-2H3,(H,33,37)/b34-19-.
What are the key properties of benzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate?
benzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate has a molecular weight of 531.70 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate is sourced from PubChem (CID 139547532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).