N-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide

C20H29N3O2 — CID 99849899

IUPACN-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@H]1CCCN(C(=O)[C@H]2NCCc3ccccc32)C1
InChIInChI=1S/C20H29N3O2/c1-2-6-18(24)22-13-15-7-5-12-23(14-15)20(25)19-17-9-4-3-8-16(17)10-11-21-19/h3-4,8-9,15,19,21H,2,5-7,10-14H2,1H3,(H,22,24)/t15-,19+/m1/s1
InChIKeyIVXOAFXWRZGYAI-BEFAXECRSA-N
MW343.47 g/mol
LogP2.03
Rot. Bonds5

About N-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide

N-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide (PubChem CID 99849899) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide
PubChem CID99849899
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC NameN-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@H]1CCCN(C(=O)[C@H]2NCCc3ccccc32)C1
InChIInChI=1S/C20H29N3O2/c1-2-6-18(24)22-13-15-7-5-12-23(14-15)20(25)19-17-9-4-3-8-16(17)10-11-21-19/h3-4,8-9,15,19,21H,2,5-7,10-14H2,1H3,(H,22,24)/t15-,19+/m1/s1
InChIKeyIVXOAFXWRZGYAI-BEFAXECRSA-N
XLogP2.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide with MolForge

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Related Compounds

(3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid
CID 81127897
N-[[(3R)-1-(2-methylbenzoyl)piperidin-3-yl]methyl]butanamide
CID 95304598
N-[[(3R)-1-[(2R)-2-phenylbutanoyl]piperidin-3-yl]methyl]butanamide
CID 95158748
5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119183261
N-[[1-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperidin-3-yl]methyl]butanamide
CID 120929380
[4-(methoxymethyl)piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 63978237
N-[[(3S)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]butanamide
CID 95294159
[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanone
CID 99849919
N-[[(3R)-1-(4-ethylbenzoyl)piperidin-3-yl]methyl]butanamide
CID 95294529
N-[[1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]butanamide
CID 71934329
N-[[(3S)-1-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidin-3-yl]methyl]butanamide
CID 97312968
N-[[1-(3-amino-2-methyl-3-phenylpropanoyl)piperidin-3-yl]methyl]butanamide;hydrochloride
CID 119761640

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide?
The IUPAC name of N-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide (CID 99849899) is N-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide.
What is the SMILES notation for N-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide?
The canonical SMILES for N-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide is CCCC(=O)NC[C@H]1CCCN(C(=O)[C@H]2NCCc3ccccc32)C1.
What is the InChIKey of N-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide?
The InChIKey is IVXOAFXWRZGYAI-BEFAXECRSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-2-6-18(24)22-13-15-7-5-12-23(14-15)20(25)19-17-9-4-3-8-16(17)10-11-21-19/h3-4,8-9,15,19,21H,2,5-7,10-14H2,1H3,(H,22,24)/t15-,19+/m1/s1.
What are the key properties of N-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide?
N-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide has a molecular weight of 343.47 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide is sourced from PubChem (CID 99849899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).