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

C24H36N2O3 — CID 110070151

IUPAC2-cyclopropyl-1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]ethanone
SMILESO=C(CC1CC1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1
InChIInChI=1S/C24H36N2O3/c27-19-24-9-3-4-12-26(23(28)17-20-7-8-20)15-16-29-22-6-2-1-5-21(22)18-25(13-10-24)14-11-24/h1-2,5-6,20,27H,3-4,7-19H2
InChIKeyOIWCUXZOYDHUOV-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.45
Rot. Bonds3

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

2-cyclopropyl-1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]ethanone (PubChem CID 110070151) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-cyclopropyl-1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]ethanone
PubChem CID110070151
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name2-cyclopropyl-1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]ethanone
SMILESO=C(CC1CC1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1
InChIInChI=1S/C24H36N2O3/c27-19-24-9-3-4-12-26(23(28)17-20-7-8-20)15-16-29-22-6-2-1-5-21(22)18-25(13-10-24)14-11-24/h1-2,5-6,20,27H,3-4,7-19H2
InChIKeyOIWCUXZOYDHUOV-UHFFFAOYSA-N
XLogP3.45
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone
CID 110070178
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
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-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110070234
2-cyclopropyl-1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 133074011
2-(1-methylpiperidin-4-yl)-1-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone
CID 110073293
4'-(2-cyclopropylacetyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 110064224
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
2-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 110067226
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
3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103550512
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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]ethanone?
The IUPAC name of 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) is 2-cyclopropyl-1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]ethanone is O=C(CC1CC1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1.
What is the InChIKey of 2-cyclopropyl-1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]ethanone?
The InChIKey is OIWCUXZOYDHUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c27-19-24-9-3-4-12-26(23(28)17-20-7-8-20)15-16-29-22-6-2-1-5-21(22)18-25(13-10-24)14-11-24/h1-2,5-6,20,27H,3-4,7-19H2.
What are the key properties of 2-cyclopropyl-1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]ethanone?
2-cyclopropyl-1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]ethanone has a molecular weight of 400.56 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]ethanone is sourced from PubChem (CID 110070151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).