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

C29H36F3N5O3 — CID 59985530

IUPACmethyl 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
SMILESCOC(=O)N[C@@H](CCN1C2CCC23CC(n2c(C)nc4c2CN(C(=O)CC(F)(F)F)CC4)CC13)c1ccccc1
InChIInChI=1S/C29H36F3N5O3/c1-18-33-22-9-12-35(26(38)16-29(30,31)32)17-23(22)37(18)20-14-25-28(15-20)11-8-24(28)36(25)13-10-21(34-27(39)40-2)19-6-4-3-5-7-19/h3-7,20-21,24-25H,8-17H2,1-2H3,(H,34,39)/t20?,21-,24?,25?,28?/m0/s1
InChIKeySTPPBRBDZVNFMQ-PBEGZAHNSA-N
MW559.63 g/mol
LogP4.68
Rot. Bonds7

About 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

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 (PubChem CID 59985530) has the molecular formula C29H36F3N5O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID59985530
Molecular FormulaC29H36F3N5O3
Molecular Weight559.63 g/mol
Exact Mass559.28
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@@H](CCN1C2CCC23CC(n2c(C)nc4c2CN(C(=O)CC(F)(F)F)CC4)CC13)c1ccccc1
InChIInChI=1S/C29H36F3N5O3/c1-18-33-22-9-12-35(26(38)16-29(30,31)32)17-23(22)37(18)20-14-25-28(15-20)11-8-24(28)36(25)13-10-21(34-27(39)40-2)19-6-4-3-5-7-19/h3-7,20-21,24-25H,8-17H2,1-2H3,(H,34,39)/t20?,21-,24?,25?,28?/m0/s1
InChIKeySTPPBRBDZVNFMQ-PBEGZAHNSA-N
XLogP4.68
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@@H](CCN1C2CCC23CC(n2c(C)nc4c2CN(C(=O)CC(F)(F)F)CC4)CC13)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is STPPBRBDZVNFMQ-PBEGZAHNSA-N. The full InChI is InChI=1S/C29H36F3N5O3/c1-18-33-22-9-12-35(26(38)16-29(30,31)32)17-23(22)37(18)20-14-25-28(15-20)11-8-24(28)36(25)13-10-21(34-27(39)40-2)19-6-4-3-5-7-19/h3-7,20-21,24-25H,8-17H2,1-2H3,(H,34,39)/t20?,21-,24?,25?,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 559.63 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59985530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).