(3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride

C35H45ClN6O3 — CID 167654501

IUPAC(3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride
SMILESO=C([C@@H]1CCCN(c2cccc(OC3(C(=O)N4CC[NH2+]CC4)CCCC3)c2)C1)N(Cc1ccc(-c2cn[nH]c2)cc1)C1CC1.[Cl-]
InChIInChI=1S/C35H44N6O3.ClH/c42-33(41(30-12-13-30)24-26-8-10-27(11-9-26)29-22-37-38-23-29)28-5-4-18-40(25-28)31-6-3-7-32(21-31)44-35(14-1-2-15-35)34(43)39-19-16-36-17-20-39;/h3,6-11,21-23,28,30,36H,1-2,4-5,12-20,24-25H2,(H,37,38);1H/t28-;/m1./s1
InChIKeyMDGAJLAUDZNEKI-LNLSOMNWSA-N
MW633.24 g/mol
LogP0.59
Rot. Bonds9

About (3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride

(3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride (PubChem CID 167654501) has the molecular formula C35H45ClN6O3 and a molecular weight of 633.24 g/mol. Its IUPAC name is (3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride.

Molecular Properties

Compound Name(3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride
PubChem CID167654501
Molecular FormulaC35H45ClN6O3
Molecular Weight633.24 g/mol
Exact Mass632.32
IUPAC Name(3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride
SMILESO=C([C@@H]1CCCN(c2cccc(OC3(C(=O)N4CC[NH2+]CC4)CCCC3)c2)C1)N(Cc1ccc(-c2cn[nH]c2)cc1)C1CC1.[Cl-]
InChIInChI=1S/C35H44N6O3.ClH/c42-33(41(30-12-13-30)24-26-8-10-27(11-9-26)29-22-37-38-23-29)28-5-4-18-40(25-28)31-6-3-7-32(21-31)44-35(14-1-2-15-35)34(43)39-19-16-36-17-20-39;/h3,6-11,21-23,28,30,36H,1-2,4-5,12-20,24-25H2,(H,37,38);1H/t28-;/m1./s1
InChIKeyMDGAJLAUDZNEKI-LNLSOMNWSA-N
XLogP0.59
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.24
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride?
The IUPAC name of (3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride (CID 167654501) is (3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride.
What is the SMILES notation for (3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride?
The canonical SMILES for (3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride is O=C([C@@H]1CCCN(c2cccc(OC3(C(=O)N4CC[NH2+]CC4)CCCC3)c2)C1)N(Cc1ccc(-c2cn[nH]c2)cc1)C1CC1.[Cl-].
What is the InChIKey of (3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride?
The InChIKey is MDGAJLAUDZNEKI-LNLSOMNWSA-N. The full InChI is InChI=1S/C35H44N6O3.ClH/c42-33(41(30-12-13-30)24-26-8-10-27(11-9-26)29-22-37-38-23-29)28-5-4-18-40(25-28)31-6-3-7-32(21-31)44-35(14-1-2-15-35)34(43)39-19-16-36-17-20-39;/h3,6-11,21-23,28,30,36H,1-2,4-5,12-20,24-25H2,(H,37,38);1H/t28-;/m1./s1.
What are the key properties of (3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride?
(3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride has a molecular weight of 633.24 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopentyl]oxyphenyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide chloride is sourced from PubChem (CID 167654501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).