(5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one

C23H37N3O3 — CID 58488832

IUPAC(5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one
SMILESCC(=O)CC[C@@]1(C)CCCC2=CC(CCCC[C@@](C)(C(=O)CN)CCC1=O)N=N2
InChIInChI=1S/C23H37N3O3/c1-17(27)9-13-22(2)12-6-8-19-15-18(25-26-19)7-4-5-11-23(3,21(29)16-24)14-10-20(22)28/h15,18H,4-14,16,24H2,1-3H3/t18?,22-,23-/m1/s1
InChIKeyCVJFCZLJDCECNE-YMDSNFKLSA-N
MW403.57 g/mol
LogP4.71
Rot. Bonds5

About (5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one

(5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one (PubChem CID 58488832) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is (5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one.

Molecular Properties

Compound Name(5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one
PubChem CID58488832
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Name(5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one
SMILESCC(=O)CC[C@@]1(C)CCCC2=CC(CCCC[C@@](C)(C(=O)CN)CCC1=O)N=N2
InChIInChI=1S/C23H37N3O3/c1-17(27)9-13-22(2)12-6-8-19-15-18(25-26-19)7-4-5-11-23(3,21(29)16-24)14-10-20(22)28/h15,18H,4-14,16,24H2,1-3H3/t18?,22-,23-/m1/s1
InChIKeyCVJFCZLJDCECNE-YMDSNFKLSA-N
XLogP4.71
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one with MolForge

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Related Compounds

(3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one
CID 148533327
cis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one
CID 148928019
(6S,10R)-10-(2-aminoacetyl)-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[11.3.0]hexadeca-13,15-dien-7-one
CID 160626014
2-amino-1-(1,4-dimethylcyclohexyl)ethanone
CID 70477833
(6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-9-one
CID 58427260
(6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one
CID 58427240
methyl 3-(1-methyl-2-oxocycloheptyl)propanoate
CID 14691914
(6Z)-11-acetyl-2-ethyl-2,11-dimethylcyclotridec-6-en-1-one
CID 58571239
2-amino-1-(3-methylpiperidin-3-yl)ethanone
CID 115012172
2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 536789
2-(aminomethyl)-2-methylcyclohexan-1-one;hydrochloride
CID 105437255
2-(hydroxymethyl)-2-methylcycloheptan-1-one
CID 11240623

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one?
The IUPAC name of (5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one (CID 58488832) is (5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one.
What is the SMILES notation for (5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one?
The canonical SMILES for (5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one is CC(=O)CC[C@@]1(C)CCCC2=CC(CCCC[C@@](C)(C(=O)CN)CCC1=O)N=N2.
What is the InChIKey of (5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one?
The InChIKey is CVJFCZLJDCECNE-YMDSNFKLSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-17(27)9-13-22(2)12-6-8-19-15-18(25-26-19)7-4-5-11-23(3,21(29)16-24)14-10-20(22)28/h15,18H,4-14,16,24H2,1-3H3/t18?,22-,23-/m1/s1.
What are the key properties of (5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one?
(5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one has a molecular weight of 403.57 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one is sourced from PubChem (CID 58488832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).