(8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one

C37H55N3O3 — CID 130251846

IUPAC(8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one
SMILESCCC(C)C[C@]1(c2ccccc2)CCCC(CC2(O)CCC2)C(C)C(=O)N(CCC(=O)CCCc2cccnn2)CCC1
InChIInChI=1S/C37H55N3O3/c1-4-29(2)27-36(32-14-6-5-7-15-32)20-9-13-31(28-37(43)22-11-23-37)30(3)35(42)40(25-12-21-36)26-19-34(41)18-8-16-33-17-10-24-38-39-33/h5-7,10,14-15,17,24,29-31,43H,4,8-9,11-13,16,18-23,25-28H2,1-3H3/t29?,30?,31?,36-/m0/s1
InChIKeyIIHDYIFOBVXPRA-YHATXJNUSA-N
MW589.87 g/mol
LogP7.48
Rot. Bonds13

About (8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one

(8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one (PubChem CID 130251846) has the molecular formula C37H55N3O3 and a molecular weight of 589.87 g/mol. Its IUPAC name is (8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one.

Molecular Properties

Compound Name(8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one
PubChem CID130251846
Molecular FormulaC37H55N3O3
Molecular Weight589.87 g/mol
Exact Mass589.42
IUPAC Name(8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one
SMILESCCC(C)C[C@]1(c2ccccc2)CCCC(CC2(O)CCC2)C(C)C(=O)N(CCC(=O)CCCc2cccnn2)CCC1
InChIInChI=1S/C37H55N3O3/c1-4-29(2)27-36(32-14-6-5-7-15-32)20-9-13-31(28-37(43)22-11-23-37)30(3)35(42)40(25-12-21-36)26-19-34(41)18-8-16-33-17-10-24-38-39-33/h5-7,10,14-15,17,24,29-31,43H,4,8-9,11-13,16,18-23,25-28H2,1-3H3/t29?,30?,31?,36-/m0/s1
InChIKeyIIHDYIFOBVXPRA-YHATXJNUSA-N
XLogP7.48
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.87
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile
CID 130247135
N-[(2R)-butan-2-yl]-2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide
CID 130249466
4-(1-formyl-4-phenylpiperidin-4-yl)-3-methylbutanoic acid
CID 143635783
N-(2-amino-2-hydroxyethyl)-2-[(8R)-8-(dimethylamino)-3-methyl-4-(2-methylpropyl)-2-oxo-8-phenyl-azacycloundec-1-yl]acetamide
CID 146416614
3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide
CID 155199968
2-[[2-[1-(cyclobutylmethyl)-8-(2-methylbutyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]acetamide
CID 130249867
3-pentylpyridazine;piperazine
CID 69210510
3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64962427
7-methyl-1-pyridin-2-yloctan-3-one
CID 105125665
1-(2-methylbutyl)-2-phenylcyclohexan-1-ol
CID 65147898
2-(2-bicyclo[2.2.1]heptanyl)-1-(1-phenylcyclobutyl)ethanone
CID 79561425
3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 110261900

Frequently Asked Questions

What is the IUPAC name of (8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one?
The IUPAC name of (8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one (CID 130251846) is (8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one.
What is the SMILES notation for (8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one?
The canonical SMILES for (8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one is CCC(C)C[C@]1(c2ccccc2)CCCC(CC2(O)CCC2)C(C)C(=O)N(CCC(=O)CCCc2cccnn2)CCC1.
What is the InChIKey of (8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one?
The InChIKey is IIHDYIFOBVXPRA-YHATXJNUSA-N. The full InChI is InChI=1S/C37H55N3O3/c1-4-29(2)27-36(32-14-6-5-7-15-32)20-9-13-31(28-37(43)22-11-23-37)30(3)35(42)40(25-12-21-36)26-19-34(41)18-8-16-33-17-10-24-38-39-33/h5-7,10,14-15,17,24,29-31,43H,4,8-9,11-13,16,18-23,25-28H2,1-3H3/t29?,30?,31?,36-/m0/s1.
What are the key properties of (8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one?
(8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one has a molecular weight of 589.87 g/mol, XLogP of 7.48, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one is sourced from PubChem (CID 130251846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).