5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile

C33H35N7O3 — CID 164696258

IUPAC5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)N2CCCCN(C(=O)CCc3ccncc3)CCCOc3cccc(c3)-c3nccn3CC2)cn1
InChIInChI=1S/C33H35N7O3/c34-24-29-9-8-28(25-37-29)33(42)40-17-2-1-16-38(31(41)10-7-26-11-13-35-14-12-26)18-4-22-43-30-6-3-5-27(23-30)32-36-15-19-39(32)20-21-40/h3,5-6,8-9,11-15,19,23,25H,1-2,4,7,10,16-18,20-22H2
InChIKeyOGSACSHNYLPHOA-UHFFFAOYSA-N
MW577.69 g/mol
LogP4.38
Rot. Bonds4

About 5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile

5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile (PubChem CID 164696258) has the molecular formula C33H35N7O3 and a molecular weight of 577.69 g/mol. Its IUPAC name is 5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile
PubChem CID164696258
Molecular FormulaC33H35N7O3
Molecular Weight577.69 g/mol
Exact Mass577.28
IUPAC Name5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)N2CCCCN(C(=O)CCc3ccncc3)CCCOc3cccc(c3)-c3nccn3CC2)cn1
InChIInChI=1S/C33H35N7O3/c34-24-29-9-8-28(25-37-29)33(42)40-17-2-1-16-38(31(41)10-7-26-11-13-35-14-12-26)18-4-22-43-30-6-3-5-27(23-30)32-36-15-19-39(32)20-21-40/h3,5-6,8-9,11-15,19,23,25H,1-2,4,7,10,16-18,20-22H2
InChIKeyOGSACSHNYLPHOA-UHFFFAOYSA-N
XLogP4.38
TPSA117.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.69
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate
CID 164695639
3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile
CID 162626676
[9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 164688846
1-[14-(5-phenyl-1,2-oxazole-3-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-2-pyridin-3-ylethanone
CID 162629420
2-methyl-1-[2-oxo-2-[15-[(2R)-oxolane-2-carbonyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]ethyl]indole-3-carbonitrile
CID 162634396
3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798897
(11R)-15-[3-(3-chlorophenyl)propanoyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156585787
1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 162638653
3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544301
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
[15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone
CID 164693434
3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798892

Frequently Asked Questions

What is the IUPAC name of 5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile (CID 164696258) is 5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile is N#Cc1ccc(C(=O)N2CCCCN(C(=O)CCc3ccncc3)CCCOc3cccc(c3)-c3nccn3CC2)cn1.
What is the InChIKey of 5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile?
The InChIKey is OGSACSHNYLPHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O3/c34-24-29-9-8-28(25-37-29)33(42)40-17-2-1-16-38(31(41)10-7-26-11-13-35-14-12-26)18-4-22-43-30-6-3-5-27(23-30)32-36-15-19-39(32)20-21-40/h3,5-6,8-9,11-15,19,23,25H,1-2,4,7,10,16-18,20-22H2.
What are the key properties of 5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile?
5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile has a molecular weight of 577.69 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 164696258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).