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

C29H32ClN3O2 — CID 155558995

IUPAC(12aS)-N-[(3-chlorophenyl)methyl]-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCOc1cc2c(cc1C(=O)NCc1cccc(Cl)c1)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C29H32ClN3O2/c1-17-31-16-20-14-29(4)23-13-24(35-5)22(27(34)32-15-18-7-6-8-21(30)11-18)12-19(23)9-10-25(29)28(2,3)26(20)33-17/h6-8,11-13,16,25H,9-10,14-15H2,1-5H3,(H,32,34)/t25?,29-/m1/s1
InChIKeyWEAPPBUQCIXMOC-SNSSHHSLSA-N
MW490.05 g/mol
LogP5.73
Rot. Bonds4

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

(12aS)-N-[(3-chlorophenyl)methyl]-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (PubChem CID 155558995) has the molecular formula C29H32ClN3O2 and a molecular weight of 490.05 g/mol. Its IUPAC name is (12aS)-N-[(3-chlorophenyl)methyl]-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(12aS)-N-[(3-chlorophenyl)methyl]-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
PubChem CID155558995
Molecular FormulaC29H32ClN3O2
Molecular Weight490.05 g/mol
Exact Mass489.22
IUPAC Name(12aS)-N-[(3-chlorophenyl)methyl]-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCOc1cc2c(cc1C(=O)NCc1cccc(Cl)c1)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C29H32ClN3O2/c1-17-31-16-20-14-29(4)23-13-24(35-5)22(27(34)32-15-18-7-6-8-21(30)11-18)12-19(23)9-10-25(29)28(2,3)26(20)33-17/h6-8,11-13,16,25H,9-10,14-15H2,1-5H3,(H,32,34)/t25?,29-/m1/s1
InChIKeyWEAPPBUQCIXMOC-SNSSHHSLSA-N
XLogP5.73
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (12aS)-N-[(3-chlorophenyl)methyl]-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12aS)-N-[(3-chlorophenyl)methyl]-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The IUPAC name of (12aS)-N-[(3-chlorophenyl)methyl]-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (CID 155558995) is (12aS)-N-[(3-chlorophenyl)methyl]-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.
What is the SMILES notation for (12aS)-N-[(3-chlorophenyl)methyl]-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The canonical SMILES for (12aS)-N-[(3-chlorophenyl)methyl]-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is COc1cc2c(cc1C(=O)NCc1cccc(Cl)c1)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C.
What is the InChIKey of (12aS)-N-[(3-chlorophenyl)methyl]-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The InChIKey is WEAPPBUQCIXMOC-SNSSHHSLSA-N. The full InChI is InChI=1S/C29H32ClN3O2/c1-17-31-16-20-14-29(4)23-13-24(35-5)22(27(34)32-15-18-7-6-8-21(30)11-18)12-19(23)9-10-25(29)28(2,3)26(20)33-17/h6-8,11-13,16,25H,9-10,14-15H2,1-5H3,(H,32,34)/t25?,29-/m1/s1.
What are the key properties of (12aS)-N-[(3-chlorophenyl)methyl]-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
(12aS)-N-[(3-chlorophenyl)methyl]-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide has a molecular weight of 490.05 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-N-[(3-chlorophenyl)methyl]-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is sourced from PubChem (CID 155558995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).