N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide

C29H42N4O3 — CID 156611588

IUPACN-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESO=C1NCCCCCCN(C(=O)NC2CCCCC2)C2CC(C(=O)N3CCc4ccccc4C3)CC12
InChIInChI=1S/C29H42N4O3/c34-27-25-18-23(28(35)32-17-14-21-10-6-7-11-22(21)20-32)19-26(25)33(16-9-2-1-8-15-30-27)29(36)31-24-12-4-3-5-13-24/h6-7,10-11,23-26H,1-5,8-9,12-20H2,(H,30,34)(H,31,36)
InChIKeyYLMBPJARADJNDE-UHFFFAOYSA-N
MW494.68 g/mol
LogP4.00
Rot. Bonds2

About N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide

N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (PubChem CID 156611588) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
PubChem CID156611588
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC NameN-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESO=C1NCCCCCCN(C(=O)NC2CCCCC2)C2CC(C(=O)N3CCc4ccccc4C3)CC12
InChIInChI=1S/C29H42N4O3/c34-27-25-18-23(28(35)32-17-14-21-10-6-7-11-22(21)20-32)19-26(25)33(16-9-2-1-8-15-30-27)29(36)31-24-12-4-3-5-13-24/h6-7,10-11,23-26H,1-5,8-9,12-20H2,(H,30,34)(H,31,36)
InChIKeyYLMBPJARADJNDE-UHFFFAOYSA-N
XLogP4.00
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The IUPAC name of N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (CID 156611588) is N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The canonical SMILES for N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is O=C1NCCCCCCN(C(=O)NC2CCCCC2)C2CC(C(=O)N3CCc4ccccc4C3)CC12.
What is the InChIKey of N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The InChIKey is YLMBPJARADJNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O3/c34-27-25-18-23(28(35)32-17-14-21-10-6-7-11-22(21)20-32)19-26(25)33(16-9-2-1-8-15-30-27)29(36)31-24-12-4-3-5-13-24/h6-7,10-11,23-26H,1-5,8-9,12-20H2,(H,30,34)(H,31,36).
What are the key properties of N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide has a molecular weight of 494.68 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is sourced from PubChem (CID 156611588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).