(1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide

C21H29N3O — CID 139032382

IUPAC(1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
SMILESCC=Cc1ccc(C2[C@@H]3CN(C(=O)NC4CCCCC4)C[C@H]2N3)cc1
InChIInChI=1S/C21H29N3O/c1-2-6-15-9-11-16(12-10-15)20-18-13-24(14-19(20)23-18)21(25)22-17-7-4-3-5-8-17/h2,6,9-12,17-20,23H,3-5,7-8,13-14H2,1H3,(H,22,25)/t18-,19+,20?
InChIKeyHKWMFINTQGZZGE-YOFSQIOKSA-N
MW339.48 g/mol
LogP3.50
Rot. Bonds3

About (1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide

(1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide (PubChem CID 139032382) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
PubChem CID139032382
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
SMILESCC=Cc1ccc(C2[C@@H]3CN(C(=O)NC4CCCCC4)C[C@H]2N3)cc1
InChIInChI=1S/C21H29N3O/c1-2-6-15-9-11-16(12-10-15)20-18-13-24(14-19(20)23-18)21(25)22-17-7-4-3-5-8-17/h2,6,9-12,17-20,23H,3-5,7-8,13-14H2,1H3,(H,22,25)/t18-,19+,20?
InChIKeyHKWMFINTQGZZGE-YOFSQIOKSA-N
XLogP3.50
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(3S,5S)-N-cyclohexyl-3,5-dimethylpiperidine-1-carboxamide
CID 1332142
N-cyclohexyl-3-(N-methylanilino)azetidine-1-carboxamide
CID 23139887
1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea
CID 54652218
N-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide
CID 86875268
(3S,4R)-3-acetamido-N-cyclohexyl-4-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 70753721
(3R)-N-cyclohexyl-3-methylpyrrolidine-1-carboxamide
CID 66581198
N-cyclohexyl-4-(2-phenylethenylsulfonyl)piperazine-1-carboxamide
CID 75194953
methyl 3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 21339693
methyl (2S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10469188
N-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carboxamide
CID 130770063
N-cyclohexyl-4-(3-phenylprop-2-enyl)piperazin-4-ium-1-carboxamide
CID 3564830

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide?
The IUPAC name of (1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide (CID 139032382) is (1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide?
The canonical SMILES for (1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide is CC=Cc1ccc(C2[C@@H]3CN(C(=O)NC4CCCCC4)C[C@H]2N3)cc1.
What is the InChIKey of (1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide?
The InChIKey is HKWMFINTQGZZGE-YOFSQIOKSA-N. The full InChI is InChI=1S/C21H29N3O/c1-2-6-15-9-11-16(12-10-15)20-18-13-24(14-19(20)23-18)21(25)22-17-7-4-3-5-8-17/h2,6,9-12,17-20,23H,3-5,7-8,13-14H2,1H3,(H,22,25)/t18-,19+,20?.
What are the key properties of (1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide?
(1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide has a molecular weight of 339.48 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide is sourced from PubChem (CID 139032382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).