[(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid

C28H41N3O4 — CID 154302153

IUPAC[(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cccc2c1CC[C@H]1[C@@H]2CCN1CCCCCCN1C(=O)CC(C)(C)CC1=O)C(=O)O
InChIInChI=1S/C28H41N3O4/c1-28(2)17-25(32)31(26(33)18-28)15-7-5-4-6-14-30-16-13-23-22-10-8-9-20(19-29(3)27(34)35)21(22)11-12-24(23)30/h8-10,23-24H,4-7,11-19H2,1-3H3,(H,34,35)/t23-,24+/m1/s1
InChIKeyGNMJILNFPSQMKR-RPWUZVMVSA-N
MW483.65 g/mol
LogP4.64
Rot. Bonds9

About [(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid

[(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid (PubChem CID 154302153) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is [(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid
PubChem CID154302153
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Name[(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cccc2c1CC[C@H]1[C@@H]2CCN1CCCCCCN1C(=O)CC(C)(C)CC1=O)C(=O)O
InChIInChI=1S/C28H41N3O4/c1-28(2)17-25(32)31(26(33)18-28)15-7-5-4-6-14-30-16-13-23-22-10-8-9-20(19-29(3)27(34)35)21(22)11-12-24(23)30/h8-10,23-24H,4-7,11-19H2,1-3H3,(H,34,35)/t23-,24+/m1/s1
InChIKeyGNMJILNFPSQMKR-RPWUZVMVSA-N
XLogP4.64
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid?
The IUPAC name of [(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid (CID 154302153) is [(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid?
The canonical SMILES for [(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid is CN(Cc1cccc2c1CC[C@H]1[C@@H]2CCN1CCCCCCN1C(=O)CC(C)(C)CC1=O)C(=O)O.
What is the InChIKey of [(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid?
The InChIKey is GNMJILNFPSQMKR-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-28(2)17-25(32)31(26(33)18-28)15-7-5-4-6-14-30-16-13-23-22-10-8-9-20(19-29(3)27(34)35)21(22)11-12-24(23)30/h8-10,23-24H,4-7,11-19H2,1-3H3,(H,34,35)/t23-,24+/m1/s1.
What are the key properties of [(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid?
[(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid has a molecular weight of 483.65 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 154302153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).