1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile

C21H33N5O2 — CID 95558760

IUPAC1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
SMILESCN1CCN(C(=O)[C@H]2CCCN(C3CCN(C(=O)C4(C#N)CC4)CC3)C2)CC1
InChIInChI=1S/C21H33N5O2/c1-23-11-13-24(14-12-23)19(27)17-3-2-8-26(15-17)18-4-9-25(10-5-18)20(28)21(16-22)6-7-21/h17-18H,2-15H2,1H3/t17-/m0/s1
InChIKeyCOFBXZMQVYYWAE-KRWDZBQOSA-N
MW387.53 g/mol
LogP0.77
Rot. Bonds3

About 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile

1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile (PubChem CID 95558760) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
PubChem CID95558760
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
SMILESCN1CCN(C(=O)[C@H]2CCCN(C3CCN(C(=O)C4(C#N)CC4)CC3)C2)CC1
InChIInChI=1S/C21H33N5O2/c1-23-11-13-24(14-12-23)19(27)17-3-2-8-26(15-17)18-4-9-25(10-5-18)20(28)21(16-22)6-7-21/h17-18H,2-15H2,1H3/t17-/m0/s1
InChIKeyCOFBXZMQVYYWAE-KRWDZBQOSA-N
XLogP0.77
TPSA70.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

1-[4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 56879136
2-hydroxy-1-[4-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 95229160
2-amino-1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 95557941
3-(1-methylcyclopropyl)-1-[4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 56875238
N-[2-[4-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 95557669
2-methoxy-1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 95562754
2-methoxy-1-[4-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 95562753
3-cyclopropyl-1-[4-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 95403082
2-(methylamino)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 70742658
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbonitrile
CID 79078849
4-methyl-1-[1-(oxan-4-yl)piperidine-3-carbonyl]piperidine-4-carbonitrile
CID 131910766
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohexane-1-carbonitrile
CID 79079811

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile (CID 95558760) is 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile is CN1CCN(C(=O)[C@H]2CCCN(C3CCN(C(=O)C4(C#N)CC4)CC3)C2)CC1.
What is the InChIKey of 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile?
The InChIKey is COFBXZMQVYYWAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-23-11-13-24(14-12-23)19(27)17-3-2-8-26(15-17)18-4-9-25(10-5-18)20(28)21(16-22)6-7-21/h17-18H,2-15H2,1H3/t17-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile?
1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile has a molecular weight of 387.53 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 95558760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).