N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide

C23H31N5O3 — CID 172673943

IUPACN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CN(CCn3cc[nH]c3=O)C[C@H]2C[C@@H]1OCC1CC1)c1ccccn1
InChIInChI=1S/C23H31N5O3/c29-22(19-3-1-2-6-24-19)26-20-11-17-13-27(9-10-28-8-7-25-23(28)30)14-18(17)12-21(20)31-15-16-4-5-16/h1-3,6-8,16-18,20-21H,4-5,9-15H2,(H,25,30)(H,26,29)/t17-,18+,20-,21-/m0/s1
InChIKeyVAKZUSHAZLUHGS-YHELAOLJSA-N
MW425.53 g/mol
LogP1.51
Rot. Bonds8

About N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide

N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide (PubChem CID 172673943) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide
PubChem CID172673943
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CN(CCn3cc[nH]c3=O)C[C@H]2C[C@@H]1OCC1CC1)c1ccccn1
InChIInChI=1S/C23H31N5O3/c29-22(19-3-1-2-6-24-19)26-20-11-17-13-27(9-10-28-8-7-25-23(28)30)14-18(17)12-21(20)31-15-16-4-5-16/h1-3,6-8,16-18,20-21H,4-5,9-15H2,(H,25,30)(H,26,29)/t17-,18+,20-,21-/m0/s1
InChIKeyVAKZUSHAZLUHGS-YHELAOLJSA-N
XLogP1.51
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide
CID 175641789
2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
CID 172666458
3-[2-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethyl]-1H-imidazol-2-one
CID 124750427
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172658727
N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172664130
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(3-methylpyrazin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 175645494
N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
CID 59568965
N-[(3aS,5R,6R,7aR)-2-(2-aminopyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172670563
N-[(3aR,5S,6S,7aS)-2-(cyclobutanecarbonyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]furan-2-carboxamide
CID 172666012
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669075
N-[4-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide
CID 167956409
3-[2-[(2S)-2-pyridin-2-ylpiperidin-1-yl]ethyl]-1H-imidazol-2-one
CID 125156413

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide (CID 172673943) is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide is O=C(N[C@H]1C[C@H]2CN(CCn3cc[nH]c3=O)C[C@H]2C[C@@H]1OCC1CC1)c1ccccn1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide?
The InChIKey is VAKZUSHAZLUHGS-YHELAOLJSA-N. The full InChI is InChI=1S/C23H31N5O3/c29-22(19-3-1-2-6-24-19)26-20-11-17-13-27(9-10-28-8-7-25-23(28)30)14-18(17)12-21(20)31-15-16-4-5-16/h1-3,6-8,16-18,20-21H,4-5,9-15H2,(H,25,30)(H,26,29)/t17-,18+,20-,21-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide?
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 172673943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).