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

C35H36N6O4 — CID 162629420

IUPAC1-[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
SMILESO=C(Cc1cccnc1)N1CCCCN(C(=O)c2cc(-c3ccccc3)on2)CCCOc2cccc(c2)-c2nccn2CC1
InChIInChI=1S/C35H36N6O4/c42-33(23-27-9-7-14-36-26-27)39-16-4-5-17-41(35(43)31-25-32(45-38-31)28-10-2-1-3-11-28)18-8-22-44-30-13-6-12-29(24-30)34-37-15-19-40(34)21-20-39/h1-3,6-7,9-15,19,24-26H,4-5,8,16-18,20-23H2
InChIKeyHLUQNURZAACHPK-UHFFFAOYSA-N
MW604.71 g/mol
LogP5.38
Rot. Bonds4

About 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

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 (PubChem CID 162629420) has the molecular formula C35H36N6O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID162629420
Molecular FormulaC35H36N6O4
Molecular Weight604.71 g/mol
Exact Mass604.28
IUPAC Name1-[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
SMILESO=C(Cc1cccnc1)N1CCCCN(C(=O)c2cc(-c3ccccc3)on2)CCCOc2cccc(c2)-c2nccn2CC1
InChIInChI=1S/C35H36N6O4/c42-33(23-27-9-7-14-36-26-27)39-16-4-5-17-41(35(43)31-25-32(45-38-31)28-10-2-1-3-11-28)18-8-22-44-30-13-6-12-29(24-30)34-37-15-19-40(34)21-20-39/h1-3,6-7,9-15,19,24-26H,4-5,8,16-18,20-23H2
InChIKeyHLUQNURZAACHPK-UHFFFAOYSA-N
XLogP5.38
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
phenyl-[4-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 166181719
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
(5-phenyl-1,2-oxazol-3-yl)-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70742097
2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid
CID 162637156
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110645725
(4-benzhydrylpiperazin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 50760121
(4-methylpiperazin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 17253092
1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 162636647
2-(4-chlorophenyl)-1-[4-(5-pyridin-4-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone
CID 112845684
(1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone
CID 162633731

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1cccnc1)N1CCCCN(C(=O)c2cc(-c3ccccc3)on2)CCCOc2cccc(c2)-c2nccn2CC1.
What is the InChIKey of 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?
The InChIKey is HLUQNURZAACHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O4/c42-33(23-27-9-7-14-36-26-27)39-16-4-5-17-41(35(43)31-25-32(45-38-31)28-10-2-1-3-11-28)18-8-22-44-30-13-6-12-29(24-30)34-37-15-19-40(34)21-20-39/h1-3,6-7,9-15,19,24-26H,4-5,8,16-18,20-23H2.
What are the key properties of 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?
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 has a molecular weight of 604.71 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162629420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).