(3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C23H38N6O — CID 172659612

IUPAC(3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCN1CCN([C@@H]2C[C@@H]3CN(c4nc(N(C)C)nc5c4CCCC5)C[C@@H]3C[C@H]2O)CC1
InChIInChI=1S/C23H38N6O/c1-26(2)23-24-19-7-5-4-6-18(19)22(25-23)29-14-16-12-20(21(30)13-17(16)15-29)28-10-8-27(3)9-11-28/h16-17,20-21,30H,4-15H2,1-3H3/t16-,17+,20-,21-/m1/s1
InChIKeyNKCQSZWZPQVRPW-HRQSHJORSA-N
MW414.60 g/mol
LogP1.24
Rot. Bonds3

About (3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172659612) has the molecular formula C23H38N6O and a molecular weight of 414.60 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172659612
Molecular FormulaC23H38N6O
Molecular Weight414.60 g/mol
Exact Mass414.31
IUPAC Name(3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCN1CCN([C@@H]2C[C@@H]3CN(c4nc(N(C)C)nc5c4CCCC5)C[C@@H]3C[C@H]2O)CC1
InChIInChI=1S/C23H38N6O/c1-26(2)23-24-19-7-5-4-6-18(19)22(25-23)29-14-16-12-20(21(30)13-17(16)15-29)28-10-8-27(3)9-11-28/h16-17,20-21,30H,4-15H2,1-3H3/t16-,17+,20-,21-/m1/s1
InChIKeyNKCQSZWZPQVRPW-HRQSHJORSA-N
XLogP1.24
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172659612) is (3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CN1CCN([C@@H]2C[C@@H]3CN(c4nc(N(C)C)nc5c4CCCC5)C[C@@H]3C[C@H]2O)CC1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is NKCQSZWZPQVRPW-HRQSHJORSA-N. The full InChI is InChI=1S/C23H38N6O/c1-26(2)23-24-19-7-5-4-6-18(19)22(25-23)29-14-16-12-20(21(30)13-17(16)15-29)28-10-8-27(3)9-11-28/h16-17,20-21,30H,4-15H2,1-3H3/t16-,17+,20-,21-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 414.60 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172659612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).