N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide

C27H40N6O — CID 122668281

IUPACN-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1cccnc1
InChIInChI=1S/C27H40N6O/c1-18(2)26-31-30-19(3)33(26)24-15-22-10-11-23(16-24)32(22)14-12-25(21-9-6-13-28-17-21)29-27(34)20-7-4-5-8-20/h6,9,13,17-18,20,22-25H,4-5,7-8,10-12,14-16H2,1-3H3,(H,29,34)/t22?,23?,24?,25-/m0/s1
InChIKeyDFPXSOQHIAMDMR-DGGBHQDZSA-N
MW464.66 g/mol
LogP4.71
Rot. Bonds8

About N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide

N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide (PubChem CID 122668281) has the molecular formula C27H40N6O and a molecular weight of 464.66 g/mol. Its IUPAC name is N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide
PubChem CID122668281
Molecular FormulaC27H40N6O
Molecular Weight464.66 g/mol
Exact Mass464.33
IUPAC NameN-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1cccnc1
InChIInChI=1S/C27H40N6O/c1-18(2)26-31-30-19(3)33(26)24-15-22-10-11-23(16-24)32(22)14-12-25(21-9-6-13-28-17-21)29-27(34)20-7-4-5-8-20/h6,9,13,17-18,20,22-25H,4-5,7-8,10-12,14-16H2,1-3H3,(H,29,34)/t22?,23?,24?,25-/m0/s1
InChIKeyDFPXSOQHIAMDMR-DGGBHQDZSA-N
XLogP4.71
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide?
The IUPAC name of N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide (CID 122668281) is N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1cccnc1.
What is the InChIKey of N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide?
The InChIKey is DFPXSOQHIAMDMR-DGGBHQDZSA-N. The full InChI is InChI=1S/C27H40N6O/c1-18(2)26-31-30-19(3)33(26)24-15-22-10-11-23(16-24)32(22)14-12-25(21-9-6-13-28-17-21)29-27(34)20-7-4-5-8-20/h6,9,13,17-18,20,22-25H,4-5,7-8,10-12,14-16H2,1-3H3,(H,29,34)/t22?,23?,24?,25-/m0/s1.
What are the key properties of N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide?
N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide has a molecular weight of 464.66 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide is sourced from PubChem (CID 122668281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).