(12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline

C27H30N2O — CID 155521235

IUPAC(12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline
SMILESCc1ncc2c(n1)C(C)(C)C1CCc3ccc(OCc4ccccc4)cc3[C@@]1(C)C2
InChIInChI=1S/C27H30N2O/c1-18-28-16-21-15-27(4)23-14-22(30-17-19-8-6-5-7-9-19)12-10-20(23)11-13-24(27)26(2,3)25(21)29-18/h5-10,12,14,16,24H,11,13,15,17H2,1-4H3/t24?,27-/m1/s1
InChIKeyBCTFDKXKJBRJJX-LFHRXCRSSA-N
MW398.55 g/mol
LogP5.72
Rot. Bonds3

About (12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline

(12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline (PubChem CID 155521235) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is (12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline.

Molecular Properties

Compound Name(12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline
PubChem CID155521235
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name(12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline
SMILESCc1ncc2c(n1)C(C)(C)C1CCc3ccc(OCc4ccccc4)cc3[C@@]1(C)C2
InChIInChI=1S/C27H30N2O/c1-18-28-16-21-15-27(4)23-14-22(30-17-19-8-6-5-7-9-19)12-10-20(23)11-13-24(27)26(2,3)25(21)29-18/h5-10,12,14,16,24H,11,13,15,17H2,1-4H3/t24?,27-/m1/s1
InChIKeyBCTFDKXKJBRJJX-LFHRXCRSSA-N
XLogP5.72
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline?
The IUPAC name of (12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline (CID 155521235) is (12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline.
What is the SMILES notation for (12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline?
The canonical SMILES for (12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline is Cc1ncc2c(n1)C(C)(C)C1CCc3ccc(OCc4ccccc4)cc3[C@@]1(C)C2.
What is the InChIKey of (12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline?
The InChIKey is BCTFDKXKJBRJJX-LFHRXCRSSA-N. The full InChI is InChI=1S/C27H30N2O/c1-18-28-16-21-15-27(4)23-14-22(30-17-19-8-6-5-7-9-19)12-10-20(23)11-13-24(27)26(2,3)25(21)29-18/h5-10,12,14,16,24H,11,13,15,17H2,1-4H3/t24?,27-/m1/s1.
What are the key properties of (12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline?
(12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline has a molecular weight of 398.55 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-7,7,9,12a-tetramethyl-2-phenylmethoxy-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline is sourced from PubChem (CID 155521235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).