1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid

C17H22N2O3 — CID 97205018

IUPAC1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCN1Cc2ccccc2C[C@H]1C(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C17H22N2O3/c1-19-11-13-7-3-2-6-12(13)10-14(19)15(20)18-17(16(21)22)8-4-5-9-17/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,18,20)(H,21,22)/t14-/m0/s1
InChIKeyKJAGOUCUWPUHTI-AWEZNQCLSA-N
MW302.37 g/mol
LogP1.56
Rot. Bonds3

About 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid

1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 97205018) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID97205018
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCN1Cc2ccccc2C[C@H]1C(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C17H22N2O3/c1-19-11-13-7-3-2-6-12(13)10-14(19)15(20)18-17(16(21)22)8-4-5-9-17/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,18,20)(H,21,22)/t14-/m0/s1
InChIKeyKJAGOUCUWPUHTI-AWEZNQCLSA-N
XLogP1.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 97205018) is 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid is CN1Cc2ccccc2C[C@H]1C(=O)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is KJAGOUCUWPUHTI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-19-11-13-7-3-2-6-12(13)10-14(19)15(20)18-17(16(21)22)8-4-5-9-17/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,18,20)(H,21,22)/t14-/m0/s1.
What are the key properties of 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 97205018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).