[(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid

C27H33N3O3 — CID 154314465

IUPAC[(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cccc2c1CC[C@H]1[C@@H]2CCN1CCCCN1Cc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C27H33N3O3/c1-28(27(32)33)17-19-8-6-10-23-21(19)11-12-25-24(23)13-16-29(25)14-4-5-15-30-18-20-7-2-3-9-22(20)26(30)31/h2-3,6-10,24-25H,4-5,11-18H2,1H3,(H,32,33)/t24-,25+/m1/s1
InChIKeyLRFGKGWOGUHOCY-RPBOFIJWSA-N
MW447.58 g/mol
LogP4.34
Rot. Bonds7

About [(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid

[(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid (PubChem CID 154314465) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is [(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid
PubChem CID154314465
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name[(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cccc2c1CC[C@H]1[C@@H]2CCN1CCCCN1Cc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C27H33N3O3/c1-28(27(32)33)17-19-8-6-10-23-21(19)11-12-25-24(23)13-16-29(25)14-4-5-15-30-18-20-7-2-3-9-22(20)26(30)31/h2-3,6-10,24-25H,4-5,11-18H2,1H3,(H,32,33)/t24-,25+/m1/s1
InChIKeyLRFGKGWOGUHOCY-RPBOFIJWSA-N
XLogP4.34
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid?
The IUPAC name of [(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid (CID 154314465) is [(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid?
The canonical SMILES for [(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid is CN(Cc1cccc2c1CC[C@H]1[C@@H]2CCN1CCCCN1Cc2ccccc2C1=O)C(=O)O.
What is the InChIKey of [(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid?
The InChIKey is LRFGKGWOGUHOCY-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-28(27(32)33)17-19-8-6-10-23-21(19)11-12-25-24(23)13-16-29(25)14-4-5-15-30-18-20-7-2-3-9-22(20)26(30)31/h2-3,6-10,24-25H,4-5,11-18H2,1H3,(H,32,33)/t24-,25+/m1/s1.
What are the key properties of [(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid?
[(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid has a molecular weight of 447.58 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 154314465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).