(3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol

C17H26N4O — CID 131936862

IUPAC(3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESCc1nc(N2C[C@H](O)[C@@H](N3CCCC3)C2)nc2c1CCCC2
InChIInChI=1S/C17H26N4O/c1-12-13-6-2-3-7-14(13)19-17(18-12)21-10-15(16(22)11-21)20-8-4-5-9-20/h15-16,22H,2-11H2,1H3/t15-,16-/m0/s1
InChIKeyVMLSGXDWYSMUCQ-HOTGVXAUSA-N
MW302.42 g/mol
LogP1.31
Rot. Bonds2

About (3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol

(3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol (PubChem CID 131936862) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is (3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol
PubChem CID131936862
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name(3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESCc1nc(N2C[C@H](O)[C@@H](N3CCCC3)C2)nc2c1CCCC2
InChIInChI=1S/C17H26N4O/c1-12-13-6-2-3-7-14(13)19-17(18-12)21-10-15(16(22)11-21)20-8-4-5-9-20/h15-16,22H,2-11H2,1H3/t15-,16-/m0/s1
InChIKeyVMLSGXDWYSMUCQ-HOTGVXAUSA-N
XLogP1.31
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol (CID 131936862) is (3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol is Cc1nc(N2C[C@H](O)[C@@H](N3CCCC3)C2)nc2c1CCCC2.
What is the InChIKey of (3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The InChIKey is VMLSGXDWYSMUCQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H26N4O/c1-12-13-6-2-3-7-14(13)19-17(18-12)21-10-15(16(22)11-21)20-8-4-5-9-20/h15-16,22H,2-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol?
(3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol has a molecular weight of 302.42 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol is sourced from PubChem (CID 131936862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).