(3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide

C14H23N5O — CID 136588099

IUPAC(3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
SMILESCN1CC[C@@H]2CCN(C(=O)NCCn3ccnc3)[C@@H]2C1
InChIInChI=1S/C14H23N5O/c1-17-6-2-12-3-7-19(13(12)10-17)14(20)16-5-9-18-8-4-15-11-18/h4,8,11-13H,2-3,5-7,9-10H2,1H3,(H,16,20)/t12-,13-/m1/s1
InChIKeyCZQBSMDTJPUOKK-CHWSQXEVSA-N
MW277.37 g/mol
LogP0.62
Rot. Bonds3

About (3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide

(3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide (PubChem CID 136588099) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is (3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide.

Molecular Properties

Compound Name(3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
PubChem CID136588099
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name(3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
SMILESCN1CC[C@@H]2CCN(C(=O)NCCn3ccnc3)[C@@H]2C1
InChIInChI=1S/C14H23N5O/c1-17-6-2-12-3-7-19(13(12)10-17)14(20)16-5-9-18-8-4-15-11-18/h4,8,11-13H,2-3,5-7,9-10H2,1H3,(H,16,20)/t12-,13-/m1/s1
InChIKeyCZQBSMDTJPUOKK-CHWSQXEVSA-N
XLogP0.62
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide with MolForge

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Related Compounds

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CID 94555636
2-imidazol-1-yl-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
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N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
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1-(2-imidazol-1-ylethyl)-3-methylurea
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CID 47020069
3-[(4-fluorophenoxy)methyl]-N-(2-imidazol-1-ylethyl)piperidine-1-carboxamide
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propan-2-yl N-(2-imidazol-1-ylethyl)carbamate
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1-(cyclopropylmethyl)-3-(2-imidazol-1-ylethyl)-1-[(1S)-1-phenylethyl]urea
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
The IUPAC name of (3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide (CID 136588099) is (3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide.
What is the SMILES notation for (3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
The canonical SMILES for (3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide is CN1CC[C@@H]2CCN(C(=O)NCCn3ccnc3)[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
The InChIKey is CZQBSMDTJPUOKK-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H23N5O/c1-17-6-2-12-3-7-19(13(12)10-17)14(20)16-5-9-18-8-4-15-11-18/h4,8,11-13H,2-3,5-7,9-10H2,1H3,(H,16,20)/t12-,13-/m1/s1.
What are the key properties of (3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
(3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide has a molecular weight of 277.37 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide is sourced from PubChem (CID 136588099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).