[14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone

C31H34N6O3 — CID 165426649

IUPAC[14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone
SMILESCc1c(CN2CCCOc3cccc(c3)C3c4ccc(cc4CCN3C(=O)c3cnccn3)OCC2)cnn1C
InChIInChI=1S/C31H34N6O3/c1-22-25(19-34-35(22)2)21-36-12-4-15-39-26-6-3-5-24(18-26)30-28-8-7-27(40-16-14-36)17-23(28)9-13-37(30)31(38)29-20-32-10-11-33-29/h3,5-8,10-11,17-20,30H,4,9,12-16,21H2,1-2H3
InChIKeyNLJJZPPRBUCEGZ-UHFFFAOYSA-N
MW538.65 g/mol
LogP3.97
Rot. Bonds3

About [14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone

[14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone (PubChem CID 165426649) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is [14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone
PubChem CID165426649
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name[14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone
SMILESCc1c(CN2CCCOc3cccc(c3)C3c4ccc(cc4CCN3C(=O)c3cnccn3)OCC2)cnn1C
InChIInChI=1S/C31H34N6O3/c1-22-25(19-34-35(22)2)21-36-12-4-15-39-26-6-3-5-24(18-26)30-28-8-7-27(40-16-14-36)17-23(28)9-13-37(30)31(38)29-20-32-10-11-33-29/h3,5-8,10-11,17-20,30H,4,9,12-16,21H2,1-2H3
InChIKeyNLJJZPPRBUCEGZ-UHFFFAOYSA-N
XLogP3.97
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone with MolForge

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Related Compounds

[14-[(2-amino-3-pyridinyl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 165427360
3-(pyrimidine-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one
CID 169416311
3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one
CID 131943642
4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one
CID 166621374
3-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one
CID 131898473
3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one
CID 169415341
10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
CID 171709056
10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
CID 171713102
methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate
CID 165423001
3-(2,4-difluoro-3-methoxybenzoyl)-15-hydroxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169417393
10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
CID 171713107
3-[3-(aminomethyl)benzoyl]-15-hydroxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 131927885

Frequently Asked Questions

What is the IUPAC name of [14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone (CID 165426649) is [14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone is Cc1c(CN2CCCOc3cccc(c3)C3c4ccc(cc4CCN3C(=O)c3cnccn3)OCC2)cnn1C.
What is the InChIKey of [14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone?
The InChIKey is NLJJZPPRBUCEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-22-25(19-34-35(22)2)21-36-12-4-15-39-26-6-3-5-24(18-26)30-28-8-7-27(40-16-14-36)17-23(28)9-13-37(30)31(38)29-20-32-10-11-33-29/h3,5-8,10-11,17-20,30H,4,9,12-16,21H2,1-2H3.
What are the key properties of [14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone?
[14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone has a molecular weight of 538.65 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 165426649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).