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

C29H31N5O2 — CID 155526539

IUPAC(12aS)-N-(1H-indazol-5-yl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1ccc3[nH]ncc3c1)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C29H31N5O2/c1-16-30-14-19-13-29(4)22-12-24(36-5)21(11-17(22)6-9-25(29)28(2,3)26(19)32-16)27(35)33-20-7-8-23-18(10-20)15-31-34-23/h7-8,10-12,14-15,25H,6,9,13H2,1-5H3,(H,31,34)(H,33,35)/t25?,29-/m1/s1
InChIKeyZYXWKRVHIXQMFV-SNSSHHSLSA-N
MW481.60 g/mol
LogP5.28
Rot. Bonds3

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

(12aS)-N-(1H-indazol-5-yl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (PubChem CID 155526539) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is (12aS)-N-(1H-indazol-5-yl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(12aS)-N-(1H-indazol-5-yl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
PubChem CID155526539
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name(12aS)-N-(1H-indazol-5-yl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1ccc3[nH]ncc3c1)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C29H31N5O2/c1-16-30-14-19-13-29(4)22-12-24(36-5)21(11-17(22)6-9-25(29)28(2,3)26(19)32-16)27(35)33-20-7-8-23-18(10-20)15-31-34-23/h7-8,10-12,14-15,25H,6,9,13H2,1-5H3,(H,31,34)(H,33,35)/t25?,29-/m1/s1
InChIKeyZYXWKRVHIXQMFV-SNSSHHSLSA-N
XLogP5.28
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (12aS)-N-(1H-indazol-5-yl)-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-(1H-indazol-5-yl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The IUPAC name of (12aS)-N-(1H-indazol-5-yl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (CID 155526539) is (12aS)-N-(1H-indazol-5-yl)-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-(1H-indazol-5-yl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The canonical SMILES for (12aS)-N-(1H-indazol-5-yl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is COc1cc2c(cc1C(=O)Nc1ccc3[nH]ncc3c1)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C.
What is the InChIKey of (12aS)-N-(1H-indazol-5-yl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The InChIKey is ZYXWKRVHIXQMFV-SNSSHHSLSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-16-30-14-19-13-29(4)22-12-24(36-5)21(11-17(22)6-9-25(29)28(2,3)26(19)32-16)27(35)33-20-7-8-23-18(10-20)15-31-34-23/h7-8,10-12,14-15,25H,6,9,13H2,1-5H3,(H,31,34)(H,33,35)/t25?,29-/m1/s1.
What are the key properties of (12aS)-N-(1H-indazol-5-yl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
(12aS)-N-(1H-indazol-5-yl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-N-(1H-indazol-5-yl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is sourced from PubChem (CID 155526539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).