N-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide

C22H31N5O — CID 169413562

IUPACN-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide
SMILESCN(C(=O)CCc1cccnc1)[C@H]1C[C@H]2CCN(Cc3nccn3C)C[C@H]2C1
InChIInChI=1S/C22H31N5O/c1-25-11-9-24-21(25)16-27-10-7-18-12-20(13-19(18)15-27)26(2)22(28)6-5-17-4-3-8-23-14-17/h3-4,8-9,11,14,18-20H,5-7,10,12-13,15-16H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyDMJRBWXBGKNYDE-AQNXPRMDSA-N
MW381.52 g/mol
LogP2.51
Rot. Bonds6

About N-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide

N-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide (PubChem CID 169413562) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide
PubChem CID169413562
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide
SMILESCN(C(=O)CCc1cccnc1)[C@H]1C[C@H]2CCN(Cc3nccn3C)C[C@H]2C1
InChIInChI=1S/C22H31N5O/c1-25-11-9-24-21(25)16-27-10-7-18-12-20(13-19(18)15-27)26(2)22(28)6-5-17-4-3-8-23-14-17/h3-4,8-9,11,14,18-20H,5-7,10,12-13,15-16H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyDMJRBWXBGKNYDE-AQNXPRMDSA-N
XLogP2.51
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide with MolForge

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Related Compounds

N-(4-hydroxycyclohexyl)-N-methyl-3-pyridin-3-ylpropanamide
CID 115277440
N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(2-phenylethyl)piperidin-3-amine
CID 45228567
(3R)-N-[(1-methylimidazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 96581071
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131686175
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
CID 122569694
(4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
CID 112838699
(4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine
CID 169417145
3-[[(2S,3R)-3-methoxy-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022710
N-[3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]pentanamide
CID 166331020
1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 90648390
2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-6-pyridin-3-yloxypyrazine
CID 95844018

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide (CID 169413562) is N-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide is CN(C(=O)CCc1cccnc1)[C@H]1C[C@H]2CCN(Cc3nccn3C)C[C@H]2C1.
What is the InChIKey of N-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide?
The InChIKey is DMJRBWXBGKNYDE-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H31N5O/c1-25-11-9-24-21(25)16-27-10-7-18-12-20(13-19(18)15-27)26(2)22(28)6-5-17-4-3-8-23-14-17/h3-4,8-9,11,14,18-20H,5-7,10,12-13,15-16H2,1-2H3/t18-,19-,20+/m1/s1.
What are the key properties of N-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide?
N-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide has a molecular weight of 381.52 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 169413562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).