12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one

C25H32N4O4 — CID 110070268

IUPAC12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
SMILESNc1ncccc1C(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1
InChIInChI=1S/C25H32N4O4/c26-22-20(7-5-12-27-22)24(32)28-13-4-3-9-25(18-30)10-14-29(15-11-25)23(31)19-6-1-2-8-21(19)33-17-16-28/h1-2,5-8,12,30H,3-4,9-11,13-18H2,(H2,26,27)
InChIKeyFUAHVEJRKCTMHI-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.58
Rot. Bonds2

About 12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one

12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (PubChem CID 110070268) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.

Molecular Properties

Compound Name12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
PubChem CID110070268
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
SMILESNc1ncccc1C(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1
InChIInChI=1S/C25H32N4O4/c26-22-20(7-5-12-27-22)24(32)28-13-4-3-9-25(18-30)10-14-29(15-11-25)23(31)19-6-1-2-8-21(19)33-17-16-28/h1-2,5-8,12,30H,3-4,9-11,13-18H2,(H2,26,27)
InChIKeyFUAHVEJRKCTMHI-UHFFFAOYSA-N
XLogP2.58
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

17-(hydroxymethyl)-12-(1H-indole-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110070264
17-(hydroxymethyl)-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110070206
12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110070234
17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110072115
12-(pyridine-2-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110071279
17-(methoxymethyl)-12-(3-methylpyridine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110072059
12-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110072116
12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110071245
12-(1,5-dimethylpyrazole-3-carbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110070106
[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone
CID 110070178
12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110071259
N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
CID 110069444

Frequently Asked Questions

What is the IUPAC name of 12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The IUPAC name of 12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (CID 110070268) is 12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.
What is the SMILES notation for 12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The canonical SMILES for 12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is Nc1ncccc1C(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1.
What is the InChIKey of 12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The InChIKey is FUAHVEJRKCTMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c26-22-20(7-5-12-27-22)24(32)28-13-4-3-9-25(18-30)10-14-29(15-11-25)23(31)19-6-1-2-8-21(19)33-17-16-28/h1-2,5-8,12,30H,3-4,9-11,13-18H2,(H2,26,27).
What are the key properties of 12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one has a molecular weight of 452.56 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is sourced from PubChem (CID 110070268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).