3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one

C42H54N4O2 — CID 143348330

IUPAC3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one
SMILESCCCN[C@@H](CC1CCCCC1)C(=O)CCCc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C42H54N4O2/c1-2-29-43-38(30-33-15-6-3-7-16-33)40(47)24-14-19-32-25-27-36(28-26-32)46-39-23-13-12-22-37(39)41(35-20-10-5-11-21-35)44-45(42(46)48)31-34-17-8-4-9-18-34/h4,8-9,12-13,17-18,22-23,25-28,33,35,38,43H,2-3,5-7,10-11,14-16,19-21,24,29-31H2,1H3/t38-/m0/s1
InChIKeyHQUYZWXGKAAGPK-LHEWISCISA-N
MW646.92 g/mol
LogP9.98
Rot. Bonds14

About 3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one

3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one (PubChem CID 143348330) has the molecular formula C42H54N4O2 and a molecular weight of 646.92 g/mol. Its IUPAC name is 3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one
PubChem CID143348330
Molecular FormulaC42H54N4O2
Molecular Weight646.92 g/mol
Exact Mass646.42
IUPAC Name3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one
SMILESCCCN[C@@H](CC1CCCCC1)C(=O)CCCc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C42H54N4O2/c1-2-29-43-38(30-33-15-6-3-7-16-33)40(47)24-14-19-32-25-27-36(28-26-32)46-39-23-13-12-22-37(39)41(35-20-10-5-11-21-35)44-45(42(46)48)31-34-17-8-4-9-18-34/h4,8-9,12-13,17-18,22-23,25-28,33,35,38,43H,2-3,5-7,10-11,14-16,19-21,24,29-31H2,1H3/t38-/m0/s1
InChIKeyHQUYZWXGKAAGPK-LHEWISCISA-N
XLogP9.98
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.92
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 9892971
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CID 21842313
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CID 21842331
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CID 21842353
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CID 44428090
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CID 44428092
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CID 44442646

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one?
The IUPAC name of 3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one (CID 143348330) is 3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one is CCCN[C@@H](CC1CCCCC1)C(=O)CCCc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of 3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one?
The InChIKey is HQUYZWXGKAAGPK-LHEWISCISA-N. The full InChI is InChI=1S/C42H54N4O2/c1-2-29-43-38(30-33-15-6-3-7-16-33)40(47)24-14-19-32-25-27-36(28-26-32)46-39-23-13-12-22-37(39)41(35-20-10-5-11-21-35)44-45(42(46)48)31-34-17-8-4-9-18-34/h4,8-9,12-13,17-18,22-23,25-28,33,35,38,43H,2-3,5-7,10-11,14-16,19-21,24,29-31H2,1H3/t38-/m0/s1.
What are the key properties of 3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one?
3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one has a molecular weight of 646.92 g/mol, XLogP of 9.98, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 143348330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).