(1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride

C16H25ClN4O2 — CID 155937997

IUPAC(1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
SMILESCc1nc(CNC(=O)[C@H]2C[C@@H](N)[C@H](O)C2)nc2c1CCCC2.Cl
InChIInChI=1S/C16H24N4O2.ClH/c1-9-11-4-2-3-5-13(11)20-15(19-9)8-18-16(22)10-6-12(17)14(21)7-10;/h10,12,14,21H,2-8,17H2,1H3,(H,18,22);1H/t10-,12+,14+;/m0./s1
InChIKeyOAKKJBTXVVIBNR-HVLTWFEBSA-N
MW340.86 g/mol
LogP0.80
Rot. Bonds3

About (1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride

(1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride (PubChem CID 155937997) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
PubChem CID155937997
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Name(1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
SMILESCc1nc(CNC(=O)[C@H]2C[C@@H](N)[C@H](O)C2)nc2c1CCCC2.Cl
InChIInChI=1S/C16H24N4O2.ClH/c1-9-11-4-2-3-5-13(11)20-15(19-9)8-18-16(22)10-6-12(17)14(21)7-10;/h10,12,14,21H,2-8,17H2,1H3,(H,18,22);1H/t10-,12+,14+;/m0./s1
InChIKeyOAKKJBTXVVIBNR-HVLTWFEBSA-N
XLogP0.80
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,3R,4R)-3-amino-4-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 155938503
(2R)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125444984
(3R)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97282504
1-(furan-2-ylmethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]piperidine-4-carboxamide
CID 91769477
(3R)-1-[2-(dimethylamino)ethyl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95123773
1-[2-(dimethylamino)ethyl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 50956956
8-methoxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 70782110
7-methoxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72931988
(1S,3R,4R)-3-amino-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide;hydrochloride
CID 155940256
3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide
CID 97130347
(2R)-2-hydroxy-2-(4-methoxyphenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
CID 99928628
(2S)-2-hydroxy-2-(4-methoxyphenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
CID 99928629

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride (CID 155937997) is (1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride is Cc1nc(CNC(=O)[C@H]2C[C@@H](N)[C@H](O)C2)nc2c1CCCC2.Cl.
What is the InChIKey of (1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride?
The InChIKey is OAKKJBTXVVIBNR-HVLTWFEBSA-N. The full InChI is InChI=1S/C16H24N4O2.ClH/c1-9-11-4-2-3-5-13(11)20-15(19-9)8-18-16(22)10-6-12(17)14(21)7-10;/h10,12,14,21H,2-8,17H2,1H3,(H,18,22);1H/t10-,12+,14+;/m0./s1.
What are the key properties of (1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride?
(1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride has a molecular weight of 340.86 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-amino-4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride is sourced from PubChem (CID 155937997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).