2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide

C27H33N5O7 — CID 123984281

IUPAC2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide
SMILESCC1NC(=O)C(C2CCO2)NC(=O)C(C)C(O)C(Cc2cccnc2)NC(=O)C1NC(=O)c1ccccc1O
InChIInChI=1S/C27H33N5O7/c1-14-23(34)18(12-16-6-5-10-28-13-16)30-26(37)21(31-25(36)17-7-3-4-8-19(17)33)15(2)29-27(38)22(32-24(14)35)20-9-11-39-20/h3-8,10,13-15,18,20-23,33-34H,9,11-12H2,1-2H3,(H,29,38)(H,30,37)(H,31,36)(H,32,35)
InChIKeyFEVPXDVCQJANQR-UHFFFAOYSA-N
MW539.59 g/mol
LogP-0.60
Rot. Bonds5

About 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide

2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide (PubChem CID 123984281) has the molecular formula C27H33N5O7 and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide
PubChem CID123984281
Molecular FormulaC27H33N5O7
Molecular Weight539.59 g/mol
Exact Mass539.24
IUPAC Name2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide
SMILESCC1NC(=O)C(C2CCO2)NC(=O)C(C)C(O)C(Cc2cccnc2)NC(=O)C1NC(=O)c1ccccc1O
InChIInChI=1S/C27H33N5O7/c1-14-23(34)18(12-16-6-5-10-28-13-16)30-26(37)21(31-25(36)17-7-3-4-8-19(17)33)15(2)29-27(38)22(32-24(14)35)20-9-11-39-20/h3-8,10,13-15,18,20-23,33-34H,9,11-12H2,1-2H3,(H,29,38)(H,30,37)(H,31,36)(H,32,35)
InChIKeyFEVPXDVCQJANQR-UHFFFAOYSA-N
XLogP-0.60
TPSA178.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 5-0.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide 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-[(5R,6S,9S,10S,11R)-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
CID 90057247
N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
CID 144587433
N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
CID 90057212
2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide
CID 90057094
N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
CID 90057356
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
CID 73427062
N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide
CID 118347270
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
CID 73427064
2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide
CID 118347249
N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide
CID 157120890
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide
CID 73426886
N-[(3R,4S,5S,8S,9S)-5-benzyl-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide
CID 118347262

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide?
The IUPAC name of 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide (CID 123984281) is 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide?
The canonical SMILES for 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide is CC1NC(=O)C(C2CCO2)NC(=O)C(C)C(O)C(Cc2cccnc2)NC(=O)C1NC(=O)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide?
The InChIKey is FEVPXDVCQJANQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O7/c1-14-23(34)18(12-16-6-5-10-28-13-16)30-26(37)21(31-25(36)17-7-3-4-8-19(17)33)15(2)29-27(38)22(32-24(14)35)20-9-11-39-20/h3-8,10,13-15,18,20-23,33-34H,9,11-12H2,1-2H3,(H,29,38)(H,30,37)(H,31,36)(H,32,35).
What are the key properties of 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide?
2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide has a molecular weight of 539.59 g/mol, XLogP of -0.60, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide is sourced from PubChem (CID 123984281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).