N-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide

C27H36N6O5 — CID 123224299

IUPACN-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESCC(C)CC1NC(=O)C(C)CC(Cc2cccnc2)NC(=O)C(NC(=O)c2ncccc2O)C(C)NC1=O
InChIInChI=1S/C27H36N6O5/c1-15(2)11-20-25(36)30-17(4)22(33-27(38)23-21(34)8-6-10-29-23)26(37)31-19(12-16(3)24(35)32-20)13-18-7-5-9-28-14-18/h5-10,14-17,19-20,22,34H,11-13H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)(H,33,38)
InChIKeyCEFJIXGNUZJKLG-UHFFFAOYSA-N
MW524.62 g/mol
LogP1.08
Rot. Bonds6

About N-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide

N-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 123224299) has the molecular formula C27H36N6O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is N-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID123224299
Molecular FormulaC27H36N6O5
Molecular Weight524.62 g/mol
Exact Mass524.27
IUPAC NameN-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESCC(C)CC1NC(=O)C(C)CC(Cc2cccnc2)NC(=O)C(NC(=O)c2ncccc2O)C(C)NC1=O
InChIInChI=1S/C27H36N6O5/c1-15(2)11-20-25(36)30-17(4)22(33-27(38)23-21(34)8-6-10-29-23)26(37)31-19(12-16(3)24(35)32-20)13-18-7-5-9-28-14-18/h5-10,14-17,19-20,22,34H,11-13H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)(H,33,38)
InChIKeyCEFJIXGNUZJKLG-UHFFFAOYSA-N
XLogP1.08
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (CID 123224299) is N-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is CC(C)CC1NC(=O)C(C)CC(Cc2cccnc2)NC(=O)C(NC(=O)c2ncccc2O)C(C)NC1=O.
What is the InChIKey of N-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is CEFJIXGNUZJKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5/c1-15(2)11-20-25(36)30-17(4)22(33-27(38)23-21(34)8-6-10-29-23)26(37)31-19(12-16(3)24(35)32-20)13-18-7-5-9-28-14-18/h5-10,14-17,19-20,22,34H,11-13H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)(H,33,38).
What are the key properties of N-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
N-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 524.62 g/mol, XLogP of 1.08, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 123224299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).