(3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C18H25N3O2 — CID 7554104

IUPAC(3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCC1
InChIInChI=1S/C18H25N3O2/c1-12(17(22)21-15-8-4-5-9-15)20-18(23)16-10-13-6-2-3-7-14(13)11-19-16/h2-3,6-7,12,15-16,19H,4-5,8-11H2,1H3,(H,20,23)(H,21,22)/t12-,16+/m1/s1
InChIKeyLDQIUPRDXQVZGC-WBMJQRKESA-N
MW315.42 g/mol
LogP1.26
Rot. Bonds4

About (3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 7554104) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID7554104
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCC1
InChIInChI=1S/C18H25N3O2/c1-12(17(22)21-15-8-4-5-9-15)20-18(23)16-10-13-6-2-3-7-14(13)11-19-16/h2-3,6-7,12,15-16,19H,4-5,8-11H2,1H3,(H,20,23)(H,21,22)/t12-,16+/m1/s1
InChIKeyLDQIUPRDXQVZGC-WBMJQRKESA-N
XLogP1.26
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 7554104) is (3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCC1.
What is the InChIKey of (3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is LDQIUPRDXQVZGC-WBMJQRKESA-N. The full InChI is InChI=1S/C18H25N3O2/c1-12(17(22)21-15-8-4-5-9-15)20-18(23)16-10-13-6-2-3-7-14(13)11-19-16/h2-3,6-7,12,15-16,19H,4-5,8-11H2,1H3,(H,20,23)(H,21,22)/t12-,16+/m1/s1.
What are the key properties of (3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 7554104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).