5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid

C19H32N2O5 — CID 154913932

IUPAC5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid
SMILESO=C1CCC(N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)CCN1CC1CC1.O=CO
InChIInChI=1S/C18H30N2O3.CH2O2/c21-16-7-13-10-20(11-14(13)8-17(16)22)15-3-4-18(23)19(6-5-15)9-12-1-2-12;2-1-3/h12-17,21-22H,1-11H2;1H,(H,2,3)/t13-,14+,15?,16+,17-;
InChIKeySTHWPDVOOJBDHU-CIKIFYFUSA-N
MW368.47 g/mol
LogP0.54
Rot. Bonds3

About 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid

5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid (PubChem CID 154913932) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid.

Molecular Properties

Compound Name5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid
PubChem CID154913932
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Name5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid
SMILESO=C1CCC(N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)CCN1CC1CC1.O=CO
InChIInChI=1S/C18H30N2O3.CH2O2/c21-16-7-13-10-20(11-14(13)8-17(16)22)15-3-4-18(23)19(6-5-15)9-12-1-2-12;2-1-3/h12-17,21-22H,1-11H2;1H,(H,2,3)/t13-,14+,15?,16+,17-;
InChIKeySTHWPDVOOJBDHU-CIKIFYFUSA-N
XLogP0.54
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-{3-[rac-(3aR,5R,6S,7aS)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-3-oxopropyl}azepan-2-one
CID 131910285
1-(cyclopropylmethyl)-5-[rac-(3aR,5R,6S,7aS)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]azepan-2-one formate
CID 134703034

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid?
The IUPAC name of 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid (CID 154913932) is 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid.
What is the SMILES notation for 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid?
The canonical SMILES for 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid is O=C1CCC(N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)CCN1CC1CC1.O=CO.
What is the InChIKey of 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid?
The InChIKey is STHWPDVOOJBDHU-CIKIFYFUSA-N. The full InChI is InChI=1S/C18H30N2O3.CH2O2/c21-16-7-13-10-20(11-14(13)8-17(16)22)15-3-4-18(23)19(6-5-15)9-12-1-2-12;2-1-3/h12-17,21-22H,1-11H2;1H,(H,2,3)/t13-,14+,15?,16+,17-;.
What are the key properties of 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid?
5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid has a molecular weight of 368.47 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid is sourced from PubChem (CID 154913932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).