prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate

C22H34N4O3 — CID 163881415

IUPACprop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(C)(N2CCC(N3C(=O)N[C@H]4CCCCC43)CC2)CC1
InChIInChI=1S/C22H34N4O3/c1-3-16-29-21(28)24-14-10-22(2,11-15-24)25-12-8-17(9-13-25)26-19-7-5-4-6-18(19)23-20(26)27/h1,17-19H,4-16H2,2H3,(H,23,27)/t18-,19?/m0/s1
InChIKeyPTNFPCNYGTUQIT-OYKVQYDMSA-N
MW402.54 g/mol
LogP2.41
Rot. Bonds3

About prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate

prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 163881415) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
PubChem CID163881415
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Nameprop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(C)(N2CCC(N3C(=O)N[C@H]4CCCCC43)CC2)CC1
InChIInChI=1S/C22H34N4O3/c1-3-16-29-21(28)24-14-10-22(2,11-15-24)25-12-8-17(9-13-25)26-19-7-5-4-6-18(19)23-20(26)27/h1,17-19H,4-16H2,2H3,(H,23,27)/t18-,19?/m0/s1
InChIKeyPTNFPCNYGTUQIT-OYKVQYDMSA-N
XLogP2.41
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 66757233
but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen
CID 143776524
propan-2-yl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 66757278
propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate
CID 66757022
ethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883331
methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883206
(3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate
CID 157175126
2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid
CID 67215092
but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 143776520
4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid
CID 123400376
3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 74344138
(3aS,7aS)-3-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24882938

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate (CID 163881415) is prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is C#CCOC(=O)N1CCC(C)(N2CCC(N3C(=O)N[C@H]4CCCCC43)CC2)CC1.
What is the InChIKey of prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is PTNFPCNYGTUQIT-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-3-16-29-21(28)24-14-10-22(2,11-15-24)25-12-8-17(9-13-25)26-19-7-5-4-6-18(19)23-20(26)27/h1,17-19H,4-16H2,2H3,(H,23,27)/t18-,19?/m0/s1.
What are the key properties of prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[4-[(3aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 163881415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).