tert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate

C29H41N5O2 — CID 59985528

IUPACtert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate
SMILESCc1nc2c(n1C1CC3N(CC[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C4CCC43C1)CNCC2
InChIInChI=1S/C29H41N5O2/c1-19-31-23-11-14-30-18-24(23)34(19)21-16-26-29(17-21)13-10-25(29)33(26)15-12-22(20-8-6-5-7-9-20)32-27(35)36-28(2,3)4/h5-9,21-22,25-26,30H,10-18H2,1-4H3,(H,32,35)/t21?,22-,25?,26?,29?/m0/s1
InChIKeyCQQLYPHTWJTJOQ-PKNBKGABSA-N
MW491.68 g/mol
LogP4.66
Rot. Bonds6

About tert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate

tert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate (PubChem CID 59985528) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate
PubChem CID59985528
Molecular FormulaC29H41N5O2
Molecular Weight491.68 g/mol
Exact Mass491.33
IUPAC Nametert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate
SMILESCc1nc2c(n1C1CC3N(CC[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C4CCC43C1)CNCC2
InChIInChI=1S/C29H41N5O2/c1-19-31-23-11-14-30-18-24(23)34(19)21-16-26-29(17-21)13-10-25(29)33(26)15-12-22(20-8-6-5-7-9-20)32-27(35)36-28(2,3)4/h5-9,21-22,25-26,30H,10-18H2,1-4H3,(H,32,35)/t21?,22-,25?,26?,29?/m0/s1
InChIKeyCQQLYPHTWJTJOQ-PKNBKGABSA-N
XLogP4.66
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate with MolForge

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Related Compounds

methyl N-[(1S)-3-[8-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate
CID 59985530
methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 59985468
tert-butyl N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
CID 20609980
tert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate
CID 59075587
2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
CID 71191371
tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate
CID 58782541
tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
CID 59075572
tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate
CID 20609979
2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid
CID 176954503
methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 58861963
N-[(1S)-3-[3-[2-methyl-5-(3,3,3-trifluoropropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
CID 58861930
tert-butyl N-[3-(cyclobutylamino)-1-phenylpropyl]carbamate
CID 107256614

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate (CID 59985528) is tert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate is Cc1nc2c(n1C1CC3N(CC[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C4CCC43C1)CNCC2.
What is the InChIKey of tert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate?
The InChIKey is CQQLYPHTWJTJOQ-PKNBKGABSA-N. The full InChI is InChI=1S/C29H41N5O2/c1-19-31-23-11-14-30-18-24(23)34(19)21-16-26-29(17-21)13-10-25(29)33(26)15-12-22(20-8-6-5-7-9-20)32-27(35)36-28(2,3)4/h5-9,21-22,25-26,30H,10-18H2,1-4H3,(H,32,35)/t21?,22-,25?,26?,29?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate?
tert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate has a molecular weight of 491.68 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate is sourced from PubChem (CID 59985528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).