1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

C31H42N4O3 — CID 133079046

IUPAC1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1CCCCCOc2ccc(CCCO)cc2CN(Cc2ccccc2)CC1
InChIInChI=1S/C31H42N4O3/c1-33-29(16-17-32-33)13-15-31(37)35-18-6-3-7-22-38-30-14-12-26(11-8-21-36)23-28(30)25-34(19-20-35)24-27-9-4-2-5-10-27/h2,4-5,9-10,12,14,16-17,23,36H,3,6-8,11,13,15,18-22,24-25H2,1H3
InChIKeyKYRUQIWYWZOIDK-UHFFFAOYSA-N
MW518.70 g/mol
LogP4.37
Rot. Bonds8

About 1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 133079046) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is 1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID133079046
Molecular FormulaC31H42N4O3
Molecular Weight518.70 g/mol
Exact Mass518.33
IUPAC Name1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1CCCCCOc2ccc(CCCO)cc2CN(Cc2ccccc2)CC1
InChIInChI=1S/C31H42N4O3/c1-33-29(16-17-32-33)13-15-31(37)35-18-6-3-7-22-38-30-14-12-26(11-8-21-36)23-28(30)25-34(19-20-35)24-27-9-4-2-5-10-27/h2,4-5,9-10,12,14,16-17,23,36H,3,6-8,11,13,15,18-22,24-25H2,1H3
InChIKeyKYRUQIWYWZOIDK-UHFFFAOYSA-N
XLogP4.37
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one with MolForge

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Related Compounds

11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 175657358
11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 110070405
1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 133067997
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
14-chloro-10-methyl-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064446
1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(4-chlorophenyl)butan-1-one
CID 26343811
15-(3-hydroxypropyl)-11-(pyridin-2-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 110073024
11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 110067988
1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one
CID 155994951
10-[(2-methylpyrazol-3-yl)methyl]-2,7-dioxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene
CID 175656169
3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide
CID 110070377

Frequently Asked Questions

What is the IUPAC name of 1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (CID 133079046) is 1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1CCC(=O)N1CCCCCOc2ccc(CCCO)cc2CN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is KYRUQIWYWZOIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3/c1-33-29(16-17-32-33)13-15-31(37)35-18-6-3-7-22-38-30-14-12-26(11-8-21-36)23-28(30)25-34(19-20-35)24-27-9-4-2-5-10-27/h2,4-5,9-10,12,14,16-17,23,36H,3,6-8,11,13,15,18-22,24-25H2,1H3.
What are the key properties of 1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 518.70 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-benzyl-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 133079046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).