(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde

C16H20N2O3 — CID 123770266

IUPAC(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde
SMILESCOc1ncnc2c1CC[C@H]1[C@H](C)C(=O)C(C=O)C[C@]21C
InChIInChI=1S/C16H20N2O3/c1-9-12-5-4-11-14(17-8-18-15(11)21-3)16(12,2)6-10(7-19)13(9)20/h7-10,12H,4-6H2,1-3H3/t9-,10?,12-,16-/m0/s1
InChIKeyXQWMKRFAHCBEBS-HXTGHFCDSA-N
MW288.35 g/mol
LogP1.73
Rot. Bonds2

About (6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde

(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde (PubChem CID 123770266) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde.

Molecular Properties

Compound Name(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde
PubChem CID123770266
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde
SMILESCOc1ncnc2c1CC[C@H]1[C@H](C)C(=O)C(C=O)C[C@]21C
InChIInChI=1S/C16H20N2O3/c1-9-12-5-4-11-14(17-8-18-15(11)21-3)16(12,2)6-10(7-19)13(9)20/h7-10,12H,4-6H2,1-3H3/t9-,10?,12-,16-/m0/s1
InChIKeyXQWMKRFAHCBEBS-HXTGHFCDSA-N
XLogP1.73
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde?
The IUPAC name of (6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde (CID 123770266) is (6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde.
What is the SMILES notation for (6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde?
The canonical SMILES for (6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde is COc1ncnc2c1CC[C@H]1[C@H](C)C(=O)C(C=O)C[C@]21C.
What is the InChIKey of (6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde?
The InChIKey is XQWMKRFAHCBEBS-HXTGHFCDSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9-12-5-4-11-14(17-8-18-15(11)21-3)16(12,2)6-10(7-19)13(9)20/h7-10,12H,4-6H2,1-3H3/t9-,10?,12-,16-/m0/s1.
What are the key properties of (6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde?
(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde has a molecular weight of 288.35 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde is sourced from PubChem (CID 123770266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).