N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide

C27H35N5O7 — CID 123232809

IUPACN-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
SMILESCCC(C)C1NC(=O)C(C)C(O)C(Cc2cccnc2)NC(=O)C(NC(=O)c2ncccc2O)C(C)OC1=O
InChIInChI=1S/C27H35N5O7/c1-5-14(2)20-27(38)39-16(4)21(32-26(37)22-19(33)9-7-11-29-22)25(36)30-18(12-17-8-6-10-28-13-17)23(34)15(3)24(35)31-20/h6-11,13-16,18,20-21,23,33-34H,5,12H2,1-4H3,(H,30,36)(H,31,35)(H,32,37)
InChIKeyJFFRIUODSJHFDS-UHFFFAOYSA-N
MW541.61 g/mol
LogP0.48
Rot. Bonds6

About N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide

N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 123232809) has the molecular formula C27H35N5O7 and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID123232809
Molecular FormulaC27H35N5O7
Molecular Weight541.61 g/mol
Exact Mass541.25
IUPAC NameN-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
SMILESCCC(C)C1NC(=O)C(C)C(O)C(Cc2cccnc2)NC(=O)C(NC(=O)c2ncccc2O)C(C)OC1=O
InChIInChI=1S/C27H35N5O7/c1-5-14(2)20-27(38)39-16(4)21(32-26(37)22-19(33)9-7-11-29-22)25(36)30-18(12-17-8-6-10-28-13-17)23(34)15(3)24(35)31-20/h6-11,13-16,18,20-21,23,33-34H,5,12H2,1-4H3,(H,30,36)(H,31,35)(H,32,37)
InChIKeyJFFRIUODSJHFDS-UHFFFAOYSA-N
XLogP0.48
TPSA179.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide (CID 123232809) is N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is CCC(C)C1NC(=O)C(C)C(O)C(Cc2cccnc2)NC(=O)C(NC(=O)c2ncccc2O)C(C)OC1=O.
What is the InChIKey of N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is JFFRIUODSJHFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O7/c1-5-14(2)20-27(38)39-16(4)21(32-26(37)22-19(33)9-7-11-29-22)25(36)30-18(12-17-8-6-10-28-13-17)23(34)15(3)24(35)31-20/h6-11,13-16,18,20-21,23,33-34H,5,12H2,1-4H3,(H,30,36)(H,31,35)(H,32,37).
What are the key properties of N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 541.61 g/mol, XLogP of 0.48, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 123232809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).