N-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide

C21H26N4O3 — CID 156585062

IUPACN-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide
SMILESCN1CCN(C(=O)[C@H]2C[C@H](NC(=O)c3cc4ccccc4cn3)[C@@H](O)C2)CC1
InChIInChI=1S/C21H26N4O3/c1-24-6-8-25(9-7-24)21(28)16-11-17(19(26)12-16)23-20(27)18-10-14-4-2-3-5-15(14)13-22-18/h2-5,10,13,16-17,19,26H,6-9,11-12H2,1H3,(H,23,27)/t16-,17-,19-/m0/s1
InChIKeyDWOTVXBADJLXNS-LNLFQRSKSA-N
MW382.46 g/mol
LogP0.88
Rot. Bonds3

About N-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide

N-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide (PubChem CID 156585062) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide
PubChem CID156585062
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide
SMILESCN1CCN(C(=O)[C@H]2C[C@H](NC(=O)c3cc4ccccc4cn3)[C@@H](O)C2)CC1
InChIInChI=1S/C21H26N4O3/c1-24-6-8-25(9-7-24)21(28)16-11-17(19(26)12-16)23-20(27)18-10-14-4-2-3-5-15(14)13-22-18/h2-5,10,13,16-17,19,26H,6-9,11-12H2,1H3,(H,23,27)/t16-,17-,19-/m0/s1
InChIKeyDWOTVXBADJLXNS-LNLFQRSKSA-N
XLogP0.88
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]isoquinoline-3-carboxamide
CID 166286067
methyl 5-[[(1R,2R,4S)-2-hydroxy-4-(morpholine-4-carbonyl)cyclopentyl]carbamoyl]pyrazine-2-carboxylate
CID 163304648
N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclopentyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 155913167
N-(4-methylcyclohexyl)isoquinoline-3-carboxamide
CID 22136395
N-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide
CID 169417106
methyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate
CID 157014352
tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate
CID 158900770
N-[2-[(3S)-1-methylpiperidin-3-yl]ethyl]isoquinoline-3-carboxamide
CID 95194154
N-[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]-6-methoxyisoquinoline-3-carboxamide
CID 166310731
(4-methylpiperazin-1-yl)-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclobutyl]methanone
CID 59617429
3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide
CID 156584039
N-[(1R,2R,4S)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-hydroxycyclopentyl]-2-oxo-1H-pyridine-4-carboxamide
CID 157014555

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide (CID 156585062) is N-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide is CN1CCN(C(=O)[C@H]2C[C@H](NC(=O)c3cc4ccccc4cn3)[C@@H](O)C2)CC1.
What is the InChIKey of N-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide?
The InChIKey is DWOTVXBADJLXNS-LNLFQRSKSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-24-6-8-25(9-7-24)21(28)16-11-17(19(26)12-16)23-20(27)18-10-14-4-2-3-5-15(14)13-22-18/h2-5,10,13,16-17,19,26H,6-9,11-12H2,1H3,(H,23,27)/t16-,17-,19-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide?
N-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-hydroxy-4-(4-methylpiperazine-1-carbonyl)cyclopentyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 156585062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).