(1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

C25H36N4O3 — CID 98136415

IUPAC(1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1ccccc1N1CCN(C(=O)[C@@H]2[C@H]3CC[C@@H](C3)N2C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C25H36N4O3/c1-32-22-10-6-5-9-21(22)27-13-15-28(16-14-27)24(30)23-18-11-12-20(17-18)29(23)25(31)26-19-7-3-2-4-8-19/h5-6,9-10,18-20,23H,2-4,7-8,11-17H2,1H3,(H,26,31)/t18-,20-,23-/m0/s1
InChIKeyKNKGNSNRKBPDHY-LEDOBFOHSA-N
MW440.59 g/mol
LogP3.24
Rot. Bonds4

About (1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98136415) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is (1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98136415
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name(1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1ccccc1N1CCN(C(=O)[C@@H]2[C@H]3CC[C@@H](C3)N2C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C25H36N4O3/c1-32-22-10-6-5-9-21(22)27-13-15-28(16-14-27)24(30)23-18-11-12-20(17-18)29(23)25(31)26-19-7-3-2-4-8-19/h5-6,9-10,18-20,23H,2-4,7-8,11-17H2,1H3,(H,26,31)/t18-,20-,23-/m0/s1
InChIKeyKNKGNSNRKBPDHY-LEDOBFOHSA-N
XLogP3.24
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 86809339
N-cyclopentyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 17452485
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
N-cyclohexyl-4-(2-phenoxyphenyl)piperazine-1-carboxamide
CID 113080037
(2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 8686992
azepan-1-yl-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropyl]methanone
CID 109139041
N-cycloheptyl-4-(2,5-dimethoxyphenyl)piperazine-1-carboxamide
CID 113110606
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 9249455
N-(cyclohexylcarbamoyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2653840
(1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18557519
N-cyclohexyl-2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111133058
2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-propan-2-ylcyclopropane-1-carboxamide
CID 109130680

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 98136415) is (1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is COc1ccccc1N1CCN(C(=O)[C@@H]2[C@H]3CC[C@@H](C3)N2C(=O)NC2CCCCC2)CC1.
What is the InChIKey of (1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is KNKGNSNRKBPDHY-LEDOBFOHSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-32-22-10-6-5-9-21(22)27-13-15-28(16-14-27)24(30)23-18-11-12-20(17-18)29(23)25(31)26-19-7-3-2-4-8-19/h5-6,9-10,18-20,23H,2-4,7-8,11-17H2,1H3,(H,26,31)/t18-,20-,23-/m0/s1.
What are the key properties of (1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98136415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).