(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide

C28H31N3O2 — CID 155567125

IUPAC(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1ccccc1)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C28H31N3O2/c1-17-29-16-19-15-28(4)22-14-23(33-5)21(26(32)31-20-9-7-6-8-10-20)13-18(22)11-12-24(28)27(2,3)25(19)30-17/h6-10,13-14,16,24H,11-12,15H2,1-5H3,(H,31,32)/t24?,28-/m1/s1
InChIKeyOURSMRWKQMFZPB-ITCMONMYSA-N
MW441.58 g/mol
LogP5.40
Rot. Bonds3

About (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide

(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (PubChem CID 155567125) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
PubChem CID155567125
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1ccccc1)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C28H31N3O2/c1-17-29-16-19-15-28(4)22-14-23(33-5)21(26(32)31-20-9-7-6-8-10-20)13-18(22)11-12-24(28)27(2,3)25(19)30-17/h6-10,13-14,16,24H,11-12,15H2,1-5H3,(H,31,32)/t24?,28-/m1/s1
InChIKeyOURSMRWKQMFZPB-ITCMONMYSA-N
XLogP5.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The IUPAC name of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (CID 155567125) is (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.
What is the SMILES notation for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The canonical SMILES for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is COc1cc2c(cc1C(=O)Nc1ccccc1)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C.
What is the InChIKey of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The InChIKey is OURSMRWKQMFZPB-ITCMONMYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-17-29-16-19-15-28(4)22-14-23(33-5)21(26(32)31-20-9-7-6-8-10-20)13-18(22)11-12-24(28)27(2,3)25(19)30-17/h6-10,13-14,16,24H,11-12,15H2,1-5H3,(H,31,32)/t24?,28-/m1/s1.
What are the key properties of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-phenyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is sourced from PubChem (CID 155567125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).