(6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one

C27H29N3O3 — CID 137010113

IUPAC(6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one
SMILESC[C@H]1[C@@H]2CCc3c(nc(Nc4ccccc4)[nH]c3=O)[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C27H29N3O3/c1-18-22-13-12-21-23(29-25(30-24(21)31)28-20-10-6-3-7-11-20)26(22,19-8-4-2-5-9-19)14-15-27(18)32-16-17-33-27/h2-11,18,22H,12-17H2,1H3,(H2,28,29,30,31)/t18-,22-,26+/m0/s1
InChIKeyUVMJBLQXPVPNCQ-HBTLOVQCSA-N
MW443.55 g/mol
LogP4.53
Rot. Bonds3

About (6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one

(6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one (PubChem CID 137010113) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one.

Molecular Properties

Compound Name(6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one
PubChem CID137010113
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one
SMILESC[C@H]1[C@@H]2CCc3c(nc(Nc4ccccc4)[nH]c3=O)[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C27H29N3O3/c1-18-22-13-12-21-23(29-25(30-24(21)31)28-20-10-6-3-7-11-20)26(22,19-8-4-2-5-9-19)14-15-27(18)32-16-17-33-27/h2-11,18,22H,12-17H2,1H3,(H2,28,29,30,31)/t18-,22-,26+/m0/s1
InChIKeyUVMJBLQXPVPNCQ-HBTLOVQCSA-N
XLogP4.53
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one?
The IUPAC name of (6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one (CID 137010113) is (6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one.
What is the SMILES notation for (6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one?
The canonical SMILES for (6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one is C[C@H]1[C@@H]2CCc3c(nc(Nc4ccccc4)[nH]c3=O)[C@@]2(c2ccccc2)CCC12OCCO2.
What is the InChIKey of (6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one?
The InChIKey is UVMJBLQXPVPNCQ-HBTLOVQCSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-18-22-13-12-21-23(29-25(30-24(21)31)28-20-10-6-3-7-11-20)26(22,19-8-4-2-5-9-19)14-15-27(18)32-16-17-33-27/h2-11,18,22H,12-17H2,1H3,(H2,28,29,30,31)/t18-,22-,26+/m0/s1.
What are the key properties of (6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one?
(6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one has a molecular weight of 443.55 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one is sourced from PubChem (CID 137010113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).