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

C27H36N4O2 — CID 155514546

IUPAC(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-piperidin-1-yl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCOc1cc2c(cc1C(=O)NN1CCCCC1)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C27H36N4O2/c1-17-28-16-19-15-27(4)21-14-22(33-5)20(25(32)30-31-11-7-6-8-12-31)13-18(21)9-10-23(27)26(2,3)24(19)29-17/h13-14,16,23H,6-12,15H2,1-5H3,(H,30,32)/t23?,27-/m1/s1
InChIKeyUMCASUYPDODIQI-IQHZPMLTSA-N
MW448.61 g/mol
LogP4.28
Rot. Bonds3

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

(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-piperidin-1-yl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (PubChem CID 155514546) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-piperidin-1-yl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-piperidin-1-yl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
PubChem CID155514546
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-piperidin-1-yl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCOc1cc2c(cc1C(=O)NN1CCCCC1)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C
InChIInChI=1S/C27H36N4O2/c1-17-28-16-19-15-27(4)21-14-22(33-5)20(25(32)30-31-11-7-6-8-12-31)13-18(21)9-10-23(27)26(2,3)24(19)29-17/h13-14,16,23H,6-12,15H2,1-5H3,(H,30,32)/t23?,27-/m1/s1
InChIKeyUMCASUYPDODIQI-IQHZPMLTSA-N
XLogP4.28
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(12aS)-2-methoxy-N,7,7,9,12a-pentamethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
CID 155555949
(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
CID 155511225
(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-enyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
CID 155511933
(12aS)-N-(4-ethylphenyl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
CID 155512700
(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-propyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
CID 155514552
(12aS)-2-methoxy-N-(3-methoxyphenyl)-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
CID 155516785
(12aS)-2-methoxy-7,7,9,12a-tetramethyl-6a,12-dihydro-6H-naphtho[1,2-g]quinazolin-5-one
CID 155523040
(12aS)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxylic acid
CID 155523995
(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
(12aS)-N-ethyl-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
CID 155529521
(12aS)-N-hydroxy-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
CID 155531881
(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-prop-2-ynyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
CID 155546339

Frequently Asked Questions

What is the IUPAC name of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-piperidin-1-yl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The IUPAC name of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-piperidin-1-yl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (CID 155514546) is (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-piperidin-1-yl-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-piperidin-1-yl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The canonical SMILES for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-piperidin-1-yl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is COc1cc2c(cc1C(=O)NN1CCCCC1)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C.
What is the InChIKey of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-piperidin-1-yl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The InChIKey is UMCASUYPDODIQI-IQHZPMLTSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-17-28-16-19-15-27(4)21-14-22(33-5)20(25(32)30-31-11-7-6-8-12-31)13-18(21)9-10-23(27)26(2,3)24(19)29-17/h13-14,16,23H,6-12,15H2,1-5H3,(H,30,32)/t23?,27-/m1/s1.
What are the key properties of (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-piperidin-1-yl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
(12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-piperidin-1-yl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-2-methoxy-7,7,9,12a-tetramethyl-N-piperidin-1-yl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is sourced from PubChem (CID 155514546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).