(1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one

C24H30N2O3 — CID 101360911

IUPAC(1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESC[C@H]1c2c(c3ccccc3n2C)CCN1C(=O)[C@@]12CC[C@@](C)(COC1=O)C2(C)C
InChIInChI=1S/C24H30N2O3/c1-15-19-17(16-8-6-7-9-18(16)25(19)5)10-13-26(15)20(27)24-12-11-23(4,22(24,2)3)14-29-21(24)28/h6-9,15H,10-14H2,1-5H3/t15-,23-,24-/m0/s1
InChIKeyFPXCABQPXPGIAW-MRDSIPGCSA-N
MW394.52 g/mol
LogP3.99
Rot. Bonds1

About (1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one

(1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one (PubChem CID 101360911) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
PubChem CID101360911
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESC[C@H]1c2c(c3ccccc3n2C)CCN1C(=O)[C@@]12CC[C@@](C)(COC1=O)C2(C)C
InChIInChI=1S/C24H30N2O3/c1-15-19-17(16-8-6-7-9-18(16)25(19)5)10-13-26(15)20(27)24-12-11-23(4,22(24,2)3)14-29-21(24)28/h6-9,15H,10-14H2,1-5H3/t15-,23-,24-/m0/s1
InChIKeyFPXCABQPXPGIAW-MRDSIPGCSA-N
XLogP3.99
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one (CID 101360911) is (1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one is C[C@H]1c2c(c3ccccc3n2C)CCN1C(=O)[C@@]12CC[C@@](C)(COC1=O)C2(C)C.
What is the InChIKey of (1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is FPXCABQPXPGIAW-MRDSIPGCSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-15-19-17(16-8-6-7-9-18(16)25(19)5)10-13-26(15)20(27)24-12-11-23(4,22(24,2)3)14-29-21(24)28/h6-9,15H,10-14H2,1-5H3/t15-,23-,24-/m0/s1.
What are the key properties of (1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
(1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 394.52 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 101360911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).