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

C23H29N3O2 — CID 155555949

IUPAC(12aS)-2-methoxy-N,7,7,9,12a-pentamethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCNC(=O)c1cc2c(cc1OC)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2
InChIInChI=1S/C23H29N3O2/c1-13-25-12-15-11-23(4)17-10-18(28-6)16(21(27)24-5)9-14(17)7-8-19(23)22(2,3)20(15)26-13/h9-10,12,19H,7-8,11H2,1-6H3,(H,24,27)/t19?,23-/m1/s1
InChIKeyMYOHHONXVHHTGT-LEQGEALCSA-N
MW379.50 g/mol
LogP3.51
Rot. Bonds2

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

(12aS)-2-methoxy-N,7,7,9,12a-pentamethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (PubChem CID 155555949) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (12aS)-2-methoxy-N,7,7,9,12a-pentamethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(12aS)-2-methoxy-N,7,7,9,12a-pentamethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
PubChem CID155555949
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(12aS)-2-methoxy-N,7,7,9,12a-pentamethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
SMILESCNC(=O)c1cc2c(cc1OC)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2
InChIInChI=1S/C23H29N3O2/c1-13-25-12-15-11-23(4)17-10-18(28-6)16(21(27)24-5)9-14(17)7-8-19(23)22(2,3)20(15)26-13/h9-10,12,19H,7-8,11H2,1-6H3,(H,24,27)/t19?,23-/m1/s1
InChIKeyMYOHHONXVHHTGT-LEQGEALCSA-N
XLogP3.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (12aS)-2-methoxy-N,7,7,9,12a-pentamethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The IUPAC name of (12aS)-2-methoxy-N,7,7,9,12a-pentamethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide (CID 155555949) is (12aS)-2-methoxy-N,7,7,9,12a-pentamethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide.
What is the SMILES notation for (12aS)-2-methoxy-N,7,7,9,12a-pentamethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The canonical SMILES for (12aS)-2-methoxy-N,7,7,9,12a-pentamethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is CNC(=O)c1cc2c(cc1OC)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)C1CC2.
What is the InChIKey of (12aS)-2-methoxy-N,7,7,9,12a-pentamethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
The InChIKey is MYOHHONXVHHTGT-LEQGEALCSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-13-25-12-15-11-23(4)17-10-18(28-6)16(21(27)24-5)9-14(17)7-8-19(23)22(2,3)20(15)26-13/h9-10,12,19H,7-8,11H2,1-6H3,(H,24,27)/t19?,23-/m1/s1.
What are the key properties of (12aS)-2-methoxy-N,7,7,9,12a-pentamethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide?
(12aS)-2-methoxy-N,7,7,9,12a-pentamethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-2-methoxy-N,7,7,9,12a-pentamethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide is sourced from PubChem (CID 155555949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).