2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

C18H24N6O2 — CID 118782546

IUPAC2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCc1nc(N2C[C@H](CC(=O)O)[C@H](c3cn(C)nn3)C2)nc2c1CCCC2
InChIInChI=1S/C18H24N6O2/c1-11-13-5-3-4-6-15(13)20-18(19-11)24-8-12(7-17(25)26)14(9-24)16-10-23(2)22-21-16/h10,12,14H,3-9H2,1-2H3,(H,25,26)/t12-,14+/m0/s1
InChIKeyHKDUIRVORXYVDQ-GXTWGEPZSA-N
MW356.43 g/mol
LogP1.49
Rot. Bonds4

About 2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118782546) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118782546
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCc1nc(N2C[C@H](CC(=O)O)[C@H](c3cn(C)nn3)C2)nc2c1CCCC2
InChIInChI=1S/C18H24N6O2/c1-11-13-5-3-4-6-15(13)20-18(19-11)24-8-12(7-17(25)26)14(9-24)16-10-23(2)22-21-16/h10,12,14H,3-9H2,1-2H3,(H,25,26)/t12-,14+/m0/s1
InChIKeyHKDUIRVORXYVDQ-GXTWGEPZSA-N
XLogP1.49
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118782546) is 2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is Cc1nc(N2C[C@H](CC(=O)O)[C@H](c3cn(C)nn3)C2)nc2c1CCCC2.
What is the InChIKey of 2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is HKDUIRVORXYVDQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-11-13-5-3-4-6-15(13)20-18(19-11)24-8-12(7-17(25)26)14(9-24)16-10-23(2)22-21-16/h10,12,14H,3-9H2,1-2H3,(H,25,26)/t12-,14+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 356.43 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118782546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).