(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C20H27N5O — CID 172672377

IUPAC(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1nc(N2C[C@H]3C[C@@H](n4ccnc4)[C@H](O)C[C@H]3C2)nc2c1CCCC2
InChIInChI=1S/C20H27N5O/c1-13-16-4-2-3-5-17(16)23-20(22-13)25-10-14-8-18(24-7-6-21-12-24)19(26)9-15(14)11-25/h6-7,12,14-15,18-19,26H,2-5,8-11H2,1H3/t14-,15+,18-,19-/m1/s1
InChIKeyWDEWVLDUQJCGBH-WTLGNFPFSA-N
MW353.47 g/mol
LogP2.31
Rot. Bonds2

About (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172672377) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172672377
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1nc(N2C[C@H]3C[C@@H](n4ccnc4)[C@H](O)C[C@H]3C2)nc2c1CCCC2
InChIInChI=1S/C20H27N5O/c1-13-16-4-2-3-5-17(16)23-20(22-13)25-10-14-8-18(24-7-6-21-12-24)19(26)9-15(14)11-25/h6-7,12,14-15,18-19,26H,2-5,8-11H2,1H3/t14-,15+,18-,19-/m1/s1
InChIKeyWDEWVLDUQJCGBH-WTLGNFPFSA-N
XLogP2.31
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-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)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172672377) is (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1nc(N2C[C@H]3C[C@@H](n4ccnc4)[C@H](O)C[C@H]3C2)nc2c1CCCC2.
What is the InChIKey of (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is WDEWVLDUQJCGBH-WTLGNFPFSA-N. The full InChI is InChI=1S/C20H27N5O/c1-13-16-4-2-3-5-17(16)23-20(22-13)25-10-14-8-18(24-7-6-21-12-24)19(26)9-15(14)11-25/h6-7,12,14-15,18-19,26H,2-5,8-11H2,1H3/t14-,15+,18-,19-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 353.47 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172672377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).