[6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone

C25H38N4O2 — CID 172663089

IUPAC[6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESCN(C)[C@@H]1C[C@@H]2CN(c3ccc(C(=O)N4CCCCC4)cn3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C25H38N4O2/c1-27(2)22-12-20-15-29(16-21(20)13-23(22)31-17-18-6-7-18)24-9-8-19(14-26-24)25(30)28-10-4-3-5-11-28/h8-9,14,18,20-23H,3-7,10-13,15-17H2,1-2H3/t20-,21+,22-,23-/m1/s1
InChIKeyNMQCCWIBWJUOEU-KAOXLYBCSA-N
MW426.61 g/mol
LogP3.28
Rot. Bonds6

About [6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone

[6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 172663089) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is [6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
PubChem CID172663089
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name[6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESCN(C)[C@@H]1C[C@@H]2CN(c3ccc(C(=O)N4CCCCC4)cn3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C25H38N4O2/c1-27(2)22-12-20-15-29(16-21(20)13-23(22)31-17-18-6-7-18)24-9-8-19(14-26-24)25(30)28-10-4-3-5-11-28/h8-9,14,18,20-23H,3-7,10-13,15-17H2,1-2H3/t20-,21+,22-,23-/m1/s1
InChIKeyNMQCCWIBWJUOEU-KAOXLYBCSA-N
XLogP3.28
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 172667929
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone;dihydrochloride
CID 172912749
[(3R)-3-(methoxymethyl)piperidin-1-yl]-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]methanone
CID 28957540
3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one
CID 95194229
[6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;dihydrochloride
CID 154897411
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-1H-pyrazol-5-yl)methanone
CID 172667300
(3-aminopiperidin-1-yl)-[6-(azepan-1-yl)-3-pyridinyl]methanone
CID 119378158
1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 102554636
1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95229059
(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172656851
3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one
CID 95206981
1-[(3S)-1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95211661

Frequently Asked Questions

What is the IUPAC name of [6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone (CID 172663089) is [6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone is CN(C)[C@@H]1C[C@@H]2CN(c3ccc(C(=O)N4CCCCC4)cn3)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of [6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is NMQCCWIBWJUOEU-KAOXLYBCSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-27(2)22-12-20-15-29(16-21(20)13-23(22)31-17-18-6-7-18)24-9-8-19(14-26-24)25(30)28-10-4-3-5-11-28/h8-9,14,18,20-23H,3-7,10-13,15-17H2,1-2H3/t20-,21+,22-,23-/m1/s1.
What are the key properties of [6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
[6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 426.61 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 172663089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).