3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C27H42N4O2 — CID 67183527

IUPAC3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCC(C)NC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIInChI=1S/C27H42N4O2/c1-19(2)29-27(33)30(18-20-7-4-3-5-8-20)13-14-31-24-11-12-25(31)17-23(16-24)21-9-6-10-22(15-21)26(28)32/h6,9-10,15,19-20,23-25H,3-5,7-8,11-14,16-18H2,1-2H3,(H2,28,32)(H,29,33)/t23?,24-,25+
InChIKeyHQFCOIBMSKWMCF-QILAJZQNSA-N
MW454.66 g/mol
LogP4.50
Rot. Bonds8

About 3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67183527) has the molecular formula C27H42N4O2 and a molecular weight of 454.66 g/mol. Its IUPAC name is 3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67183527
Molecular FormulaC27H42N4O2
Molecular Weight454.66 g/mol
Exact Mass454.33
IUPAC Name3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCC(C)NC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIInChI=1S/C27H42N4O2/c1-19(2)29-27(33)30(18-20-7-4-3-5-8-20)13-14-31-24-11-12-25(31)17-23(16-24)21-9-6-10-22(15-21)26(28)32/h6,9-10,15,19-20,23-25H,3-5,7-8,11-14,16-18H2,1-2H3,(H2,28,32)(H,29,33)/t23?,24-,25+
InChIKeyHQFCOIBMSKWMCF-QILAJZQNSA-N
XLogP4.50
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67183527) is 3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CC(C)NC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1.
What is the InChIKey of 3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is HQFCOIBMSKWMCF-QILAJZQNSA-N. The full InChI is InChI=1S/C27H42N4O2/c1-19(2)29-27(33)30(18-20-7-4-3-5-8-20)13-14-31-24-11-12-25(31)17-23(16-24)21-9-6-10-22(15-21)26(28)32/h6,9-10,15,19-20,23-25H,3-5,7-8,11-14,16-18H2,1-2H3,(H2,28,32)(H,29,33)/t23?,24-,25+.
What are the key properties of 3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 454.66 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67183527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).