[20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone

C35H40N10O4 — CID 162636592

IUPAC[20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
SMILESCOc1ccc2cc1OCCCN(C(=O)c1cn(-c3ccccc3)nn1)CCCCN(C(=O)C1CCn3ncnc3C1)CCn1ccnc1-2
InChIInChI=1S/C35H40N10O4/c1-48-30-11-10-26-22-31(30)49-21-7-16-42(35(47)29-24-45(40-39-29)28-8-3-2-4-9-28)14-5-6-15-43(20-19-41-18-13-36-33(26)41)34(46)27-12-17-44-32(23-27)37-25-38-44/h2-4,8-11,13,18,22,24-25,27H,5-7,12,14-17,19-21,23H2,1H3
InChIKeyCYXHIIOTXPIUBD-UHFFFAOYSA-N
MW664.77 g/mol
LogP3.53
Rot. Bonds4

About [20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone

[20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone (PubChem CID 162636592) has the molecular formula C35H40N10O4 and a molecular weight of 664.77 g/mol. Its IUPAC name is [20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone.

Molecular Properties

Compound Name[20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
PubChem CID162636592
Molecular FormulaC35H40N10O4
Molecular Weight664.77 g/mol
Exact Mass664.32
IUPAC Name[20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
SMILESCOc1ccc2cc1OCCCN(C(=O)c1cn(-c3ccccc3)nn1)CCCCN(C(=O)C1CCn3ncnc3C1)CCn1ccnc1-2
InChIInChI=1S/C35H40N10O4/c1-48-30-11-10-26-22-31(30)49-21-7-16-42(35(47)29-24-45(40-39-29)28-8-3-2-4-9-28)14-5-6-15-43(20-19-41-18-13-36-33(26)41)34(46)27-12-17-44-32(23-27)37-25-38-44/h2-4,8-11,13,18,22,24-25,27H,5-7,12,14-17,19-21,23H2,1H3
InChIKeyCYXHIIOTXPIUBD-UHFFFAOYSA-N
XLogP3.53
TPSA138.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone with MolForge

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Related Compounds

3-[2-[20-methoxy-14-(5-oxopyrrolidine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-2-oxoethyl]quinazolin-4-one
CID 162629391
(5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one
CID 162637050
(5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one
CID 162633780
(5-chloro-3-pyridinyl)-[20-methoxy-9-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]methanone
CID 164687788
(12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157017326
(11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-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 157017397
1,3-benzothiazol-6-yl-[20-methoxy-15-(5-methylpyrazine-2-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]methanone
CID 162635000
methyl 6-[(12R)-22-methoxy-11,14-dioxo-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-16-carbonyl]pyridine-3-carboxylate
CID 157017564
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46547494
[1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469903
(12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157011377
[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

Frequently Asked Questions

What is the IUPAC name of [20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone?
The IUPAC name of [20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone (CID 162636592) is [20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone.
What is the SMILES notation for [20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone?
The canonical SMILES for [20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone is COc1ccc2cc1OCCCN(C(=O)c1cn(-c3ccccc3)nn1)CCCCN(C(=O)C1CCn3ncnc3C1)CCn1ccnc1-2.
What is the InChIKey of [20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone?
The InChIKey is CYXHIIOTXPIUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N10O4/c1-48-30-11-10-26-22-31(30)49-21-7-16-42(35(47)29-24-45(40-39-29)28-8-3-2-4-9-28)14-5-6-15-43(20-19-41-18-13-36-33(26)41)34(46)27-12-17-44-32(23-27)37-25-38-44/h2-4,8-11,13,18,22,24-25,27H,5-7,12,14-17,19-21,23H2,1H3.
What are the key properties of [20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone?
[20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone has a molecular weight of 664.77 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone is sourced from PubChem (CID 162636592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).