(3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C18H24N2O — CID 97460772

IUPAC(3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@H]2[C@H](CCN2Cc2ccccc2)N1CC1CC1
InChIInChI=1S/C18H24N2O/c21-18-9-8-16-17(20(18)13-15-6-7-15)10-11-19(16)12-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2/t16-,17-/m0/s1
InChIKeyDNHYFMDLAUMMNB-IRXDYDNUSA-N
MW284.40 g/mol
LogP2.66
Rot. Bonds4

About (3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97460772) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is (3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97460772
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name(3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@H]2[C@H](CCN2Cc2ccccc2)N1CC1CC1
InChIInChI=1S/C18H24N2O/c21-18-9-8-16-17(20(18)13-15-6-7-15)10-11-19(16)12-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2/t16-,17-/m0/s1
InChIKeyDNHYFMDLAUMMNB-IRXDYDNUSA-N
XLogP2.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,7aS)-4-(cyclopropylmethyl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460792
(3aR,7aR)-1-benzyl-4-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460695
(3aR,7aR)-4-(cyclopropylmethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422950
(3aR,7aR)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124913998
(5S)-1-benzyl-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one
CID 18641408
(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422947
(3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379309
(3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379263
(3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97404055
(3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825964
(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
CID 86591295
(3aS,7aS)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460755

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97460772) is (3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is O=C1CC[C@H]2[C@H](CCN2Cc2ccccc2)N1CC1CC1.
What is the InChIKey of (3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is DNHYFMDLAUMMNB-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24N2O/c21-18-9-8-16-17(20(18)13-15-6-7-15)10-11-19(16)12-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2/t16-,17-/m0/s1.
What are the key properties of (3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 284.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97460772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).