(6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C20H21N3O2 — CID 135131824

IUPAC(6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILESCOc1nc(-c2ccncc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C=C[C@@]21C
InChIInChI=1S/C20H21N3O2/c1-12-15-5-4-14-17(20(15,2)9-6-16(12)24)22-18(23-19(14)25-3)13-7-10-21-11-8-13/h6-12,15H,4-5H2,1-3H3/t12-,15-,20-/m1/s1
InChIKeySELICGZYAMKPIA-ASNKJTAVSA-N
MW335.41 g/mol
LogP3.14
Rot. Bonds2

About (6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 135131824) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
PubChem CID135131824
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILESCOc1nc(-c2ccncc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C=C[C@@]21C
InChIInChI=1S/C20H21N3O2/c1-12-15-5-4-14-17(20(15,2)9-6-16(12)24)22-18(23-19(14)25-3)13-7-10-21-11-8-13/h6-12,15H,4-5H2,1-3H3/t12-,15-,20-/m1/s1
InChIKeySELICGZYAMKPIA-ASNKJTAVSA-N
XLogP3.14
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 135131824) is (6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is COc1nc(-c2ccncc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C=C[C@@]21C.
What is the InChIKey of (6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The InChIKey is SELICGZYAMKPIA-ASNKJTAVSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-12-15-5-4-14-17(20(15,2)9-6-16(12)24)22-18(23-19(14)25-3)13-7-10-21-11-8-13/h6-12,15H,4-5H2,1-3H3/t12-,15-,20-/m1/s1.
What are the key properties of (6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
(6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 335.41 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 135131824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).