N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide

C38H48N6O6 — CID 135112102

IUPACN-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCCC(=O)N2C[C@H](NC(=O)c3cnc4ccccc4c3)C[C@H]2C(=O)N1
InChIInChI=1S/C38H48N6O6/c1-23(2)30-15-10-24(3)17-34(46)42-32(18-25-11-13-29(45)14-12-25)37(49)39-16-6-9-35(47)44-22-28(20-33(44)38(50)43-30)41-36(48)27-19-26-7-4-5-8-31(26)40-21-27/h4-5,7-8,11-14,19,21,23-24,28,30,32-33,45H,6,9-10,15-18,20,22H2,1-3H3,(H,39,49)(H,41,48)(H,42,46)(H,43,50)/t24-,28-,30+,32+,33+/m1/s1
InChIKeyAFKKVLSRDLUPLL-FTUJFMBFSA-N
MW684.84 g/mol
LogP3.22
Rot. Bonds5

About N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide

N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide (PubChem CID 135112102) has the molecular formula C38H48N6O6 and a molecular weight of 684.84 g/mol. Its IUPAC name is N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide
PubChem CID135112102
Molecular FormulaC38H48N6O6
Molecular Weight684.84 g/mol
Exact Mass684.36
IUPAC NameN-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCCC(=O)N2C[C@H](NC(=O)c3cnc4ccccc4c3)C[C@H]2C(=O)N1
InChIInChI=1S/C38H48N6O6/c1-23(2)30-15-10-24(3)17-34(46)42-32(18-25-11-13-29(45)14-12-25)37(49)39-16-6-9-35(47)44-22-28(20-33(44)38(50)43-30)41-36(48)27-19-26-7-4-5-8-31(26)40-21-27/h4-5,7-8,11-14,19,21,23-24,28,30,32-33,45H,6,9-10,15-18,20,22H2,1-3H3,(H,39,49)(H,41,48)(H,42,46)(H,43,50)/t24-,28-,30+,32+,33+/m1/s1
InChIKeyAFKKVLSRDLUPLL-FTUJFMBFSA-N
XLogP3.22
TPSA169.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.84
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide 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

N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide
CID 135109792
(2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide
CID 135098635
N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide
CID 56857236
N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 135109588
N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,6-dichlorobenzamide
CID 56853856
5-chloro-2-fluoro-N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]benzamide
CID 135093873
N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,4-dichlorobenzamide
CID 126461522
N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 126460692
N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide
CID 56859173
N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,3-difluorobenzamide
CID 56855636
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 56860062
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide
CID 121494874

Frequently Asked Questions

What is the IUPAC name of N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide (CID 135112102) is N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide is CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCCC(=O)N2C[C@H](NC(=O)c3cnc4ccccc4c3)C[C@H]2C(=O)N1.
What is the InChIKey of N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide?
The InChIKey is AFKKVLSRDLUPLL-FTUJFMBFSA-N. The full InChI is InChI=1S/C38H48N6O6/c1-23(2)30-15-10-24(3)17-34(46)42-32(18-25-11-13-29(45)14-12-25)37(49)39-16-6-9-35(47)44-22-28(20-33(44)38(50)43-30)41-36(48)27-19-26-7-4-5-8-31(26)40-21-27/h4-5,7-8,11-14,19,21,23-24,28,30,32-33,45H,6,9-10,15-18,20,22H2,1-3H3,(H,39,49)(H,41,48)(H,42,46)(H,43,50)/t24-,28-,30+,32+,33+/m1/s1.
What are the key properties of N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide?
N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide has a molecular weight of 684.84 g/mol, XLogP of 3.22, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide is sourced from PubChem (CID 135112102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).