(6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

C26H34ClN3O — CID 135131561

IUPAC(6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
SMILESCCCCCCCC1Cc2c(Cl)nc(-c3ccncc3)nc2[C@]2(C)CCC(=O)[C@H](C)[C@@H]12
InChIInChI=1S/C26H34ClN3O/c1-4-5-6-7-8-9-19-16-20-23(26(3)13-10-21(31)17(2)22(19)26)29-25(30-24(20)27)18-11-14-28-15-12-18/h11-12,14-15,17,19,22H,4-10,13,16H2,1-3H3/t17-,19?,22-,26+/m0/s1
InChIKeyKAXBXFTYDKWPAB-BXZAVOJSSA-N
MW440.03 g/mol
LogP6.60
Rot. Bonds7

About (6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (PubChem CID 135131561) has the molecular formula C26H34ClN3O and a molecular weight of 440.03 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
PubChem CID135131561
Molecular FormulaC26H34ClN3O
Molecular Weight440.03 g/mol
Exact Mass439.24
IUPAC Name(6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
SMILESCCCCCCCC1Cc2c(Cl)nc(-c3ccncc3)nc2[C@]2(C)CCC(=O)[C@H](C)[C@@H]12
InChIInChI=1S/C26H34ClN3O/c1-4-5-6-7-8-9-19-16-20-23(26(3)13-10-21(31)17(2)22(19)26)29-25(30-24(20)27)18-11-14-28-15-12-18/h11-12,14-15,17,19,22H,4-10,13,16H2,1-3H3/t17-,19?,22-,26+/m0/s1
InChIKeyKAXBXFTYDKWPAB-BXZAVOJSSA-N
XLogP6.60
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (CID 135131561) is (6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is CCCCCCCC1Cc2c(Cl)nc(-c3ccncc3)nc2[C@]2(C)CCC(=O)[C@H](C)[C@@H]12.
What is the InChIKey of (6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The InChIKey is KAXBXFTYDKWPAB-BXZAVOJSSA-N. The full InChI is InChI=1S/C26H34ClN3O/c1-4-5-6-7-8-9-19-16-20-23(26(3)13-10-21(31)17(2)22(19)26)29-25(30-24(20)27)18-11-14-28-15-12-18/h11-12,14-15,17,19,22H,4-10,13,16H2,1-3H3/t17-,19?,22-,26+/m0/s1.
What are the key properties of (6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
(6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one has a molecular weight of 440.03 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-4-chloro-6-heptyl-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 135131561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).