(6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol

C26H29N3O — CID 146542061

IUPAC(6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol
SMILESC[C@H]1C(O)CC[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(C4CC4)c3CC[C@H]12
InChIInChI=1S/C26H29N3O/c1-15-20-10-9-19-23(16-7-8-16)28-25(29-24(19)26(20,2)13-11-22(15)30)18-12-14-27-21-6-4-3-5-17(18)21/h3-6,12,14-16,20,22,30H,7-11,13H2,1-2H3/t15-,20-,22?,26-/m1/s1
InChIKeyDLECDCYBLIQNPS-GWYQYDPESA-N
MW399.54 g/mol
LogP5.18
Rot. Bonds2

About (6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol

(6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol (PubChem CID 146542061) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol.

Molecular Properties

Compound Name(6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol
PubChem CID146542061
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name(6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol
SMILESC[C@H]1C(O)CC[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(C4CC4)c3CC[C@H]12
InChIInChI=1S/C26H29N3O/c1-15-20-10-9-19-23(16-7-8-16)28-25(29-24(19)26(20,2)13-11-22(15)30)18-12-14-27-21-6-4-3-5-17(18)21/h3-6,12,14-16,20,22,30H,7-11,13H2,1-2H3/t15-,20-,22?,26-/m1/s1
InChIKeyDLECDCYBLIQNPS-GWYQYDPESA-N
XLogP5.18
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol?
The IUPAC name of (6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol (CID 146542061) is (6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol.
What is the SMILES notation for (6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol?
The canonical SMILES for (6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol is C[C@H]1C(O)CC[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(C4CC4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol?
The InChIKey is DLECDCYBLIQNPS-GWYQYDPESA-N. The full InChI is InChI=1S/C26H29N3O/c1-15-20-10-9-19-23(16-7-8-16)28-25(29-24(19)26(20,2)13-11-22(15)30)18-12-14-27-21-6-4-3-5-17(18)21/h3-6,12,14-16,20,22,30H,7-11,13H2,1-2H3/t15-,20-,22?,26-/m1/s1.
What are the key properties of (6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol?
(6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol has a molecular weight of 399.54 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol is sourced from PubChem (CID 146542061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).