[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone

C25H33N3O3 — CID 110070178

IUPAC[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1
InChIInChI=1S/C25H33N3O3/c29-20-25-10-4-6-14-28(24(30)22-8-3-5-13-26-22)17-18-31-23-9-2-1-7-21(23)19-27(15-11-25)16-12-25/h1-3,5,7-9,13,29H,4,6,10-12,14-20H2
InChIKeyNQTIPBIZMWMEFK-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.36
Rot. Bonds2

About [17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone

[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone (PubChem CID 110070178) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is [17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone
PubChem CID110070178
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1
InChIInChI=1S/C25H33N3O3/c29-20-25-10-4-6-14-28(24(30)22-8-3-5-13-26-22)17-18-31-23-9-2-1-7-21(23)19-27(15-11-25)16-12-25/h1-3,5,7-9,13,29H,4,6,10-12,14-20H2
InChIKeyNQTIPBIZMWMEFK-UHFFFAOYSA-N
XLogP3.36
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

2-cyclopropyl-1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]ethanone
CID 110070151
1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one
CID 110070149
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
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
(4-chloro-2-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150659
(5-bromo-2-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 62954264
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
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
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
(1,1-dioxo-1,4-thiazinan-4-yl)-pyridin-2-ylmethanone
CID 110743458
2-azaspiro[5.5]undecan-2-yl(pyridin-2-yl)methanone
CID 127305942

Frequently Asked Questions

What is the IUPAC name of [17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone?
The IUPAC name of [17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone (CID 110070178) is [17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1.
What is the InChIKey of [17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone?
The InChIKey is NQTIPBIZMWMEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c29-20-25-10-4-6-14-28(24(30)22-8-3-5-13-26-22)17-18-31-23-9-2-1-7-21(23)19-27(15-11-25)16-12-25/h1-3,5,7-9,13,29H,4,6,10-12,14-20H2.
What are the key properties of [17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone?
[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone has a molecular weight of 423.56 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 110070178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).