N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide

C24H39N3O4 — CID 54632857

IUPACN-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC)C[C@H](C)[C@@H](OC)CN(C)C2=O
InChIInChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-20-21(13-19)31-16-18(4)27(12-8-2)14-17(3)22(30-6)15-26(5)24(20)29/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18-,22-/m0/s1
InChIKeyCBWRNOSECAFSLQ-SPEDKVCISA-N
MW433.59 g/mol
LogP3.64
Rot. Bonds6

About N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide

N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide (PubChem CID 54632857) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide.

Molecular Properties

Compound NameN-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
PubChem CID54632857
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC NameN-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC)C[C@H](C)[C@@H](OC)CN(C)C2=O
InChIInChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-20-21(13-19)31-16-18(4)27(12-8-2)14-17(3)22(30-6)15-26(5)24(20)29/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18-,22-/m0/s1
InChIKeyCBWRNOSECAFSLQ-SPEDKVCISA-N
XLogP3.64
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide with MolForge

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Related Compounds

N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
CID 134829396
2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]acetamide
CID 54634453
3,3,3-trifluoro-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
CID 54635278
N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54635938
N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54634157
N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54635492
N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54635488
N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide
CID 54634813
N-[(4S,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54636293
N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54636083
N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54632682
4-fluoro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide
CID 54632991

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?
The IUPAC name of N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide (CID 54632857) is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide.
What is the SMILES notation for N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?
The canonical SMILES for N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide is CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC)C[C@H](C)[C@@H](OC)CN(C)C2=O.
What is the InChIKey of N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?
The InChIKey is CBWRNOSECAFSLQ-SPEDKVCISA-N. The full InChI is InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-20-21(13-19)31-16-18(4)27(12-8-2)14-17(3)22(30-6)15-26(5)24(20)29/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18-,22-/m0/s1.
What are the key properties of N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?
N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide has a molecular weight of 433.59 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide is sourced from PubChem (CID 54632857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).