methyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate

C34H38N6O7 — CID 165424189

IUPACmethyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(CN2CCCCN(C(=O)c3ccc4c(c3)OCO4)CCCOc3cc(ccc3OC)-c3nccn3CC2)cn1
InChIInChI=1S/C34H38N6O7/c1-43-28-8-6-24-18-30(28)45-17-5-13-40(33(41)25-7-9-29-31(19-25)47-23-46-29)12-4-3-11-38(15-16-39-14-10-35-32(24)39)22-26-20-37-27(21-36-26)34(42)44-2/h6-10,14,18-21H,3-5,11-13,15-17,22-23H2,1-2H3
InChIKeyUMUPLNXOCYMVPP-UHFFFAOYSA-N
MW642.71 g/mol
LogP4.07
Rot. Bonds5

About methyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate

methyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate (PubChem CID 165424189) has the molecular formula C34H38N6O7 and a molecular weight of 642.71 g/mol. Its IUPAC name is methyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate
PubChem CID165424189
Molecular FormulaC34H38N6O7
Molecular Weight642.71 g/mol
Exact Mass642.28
IUPAC Namemethyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(CN2CCCCN(C(=O)c3ccc4c(c3)OCO4)CCCOc3cc(ccc3OC)-c3nccn3CC2)cn1
InChIInChI=1S/C34H38N6O7/c1-43-28-8-6-24-18-30(28)45-17-5-13-40(33(41)25-7-9-29-31(19-25)47-23-46-29)12-4-3-11-38(15-16-39-14-10-35-32(24)39)22-26-20-37-27(21-36-26)34(42)44-2/h6-10,14,18-21H,3-5,11-13,15-17,22-23H2,1-2H3
InChIKeyUMUPLNXOCYMVPP-UHFFFAOYSA-N
XLogP4.07
TPSA130.37 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate with MolForge

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Related Compounds

[1-(3-Benzo[1,3]dioxol-5-ylmethyl-3H-imidazol-4-ylmethyl)-4-naphthalen-1-yl-1H-pyrrol-3-yl]-morpholin-4-yl-methanone
CID 9828040
ethyl 4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
CID 71606247
methyl 4-[4-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 71606572
1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
CID 9828127
2-Methyl-imidazo[1,2-a]pyridine-3-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
CID 645620
6-Benzo[1,3]dioxol-5-yl-8-(2-fluoro-benzyl)-2-(4-methoxy-phenyl)-7-methyl-3-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-8H-imidazo[1,2-a]pyrimidin-5-one
CID 44309440
(3,4-Dimethoxy-benzylidene)-(2-furan-2-yl-imidazo[1,2-a]pyridin-3-yl)-amine
CID 9585167
6-Benzo[1,3]dioxol-5-yl-8-(2-fluoro-benzyl)-2-(4-methoxy-phenyl)-7-methyl-3-{[methyl-(2-pyridin-4-yl-ethyl)-amino]-methyl}-8H-imidazo[1,2-a]pyrimidin-5-one
CID 44309403
N-[2-ethyl-8-(2-phenoxyethoxy)imidazo[1,2-a]pyridin-3-yl]-4-methoxy-N-methylbenzamide
CID 46943930
3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-ethyl-N-[2-(4-methoxyphenoxy)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 46944216
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-[methyl(3-methylbutyl)amino]imidazo[1,2-a]pyridine-6-carboxamide
CID 49789322
N-(2-ethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 49789345

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate (CID 165424189) is methyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate is COC(=O)c1cnc(CN2CCCCN(C(=O)c3ccc4c(c3)OCO4)CCCOc3cc(ccc3OC)-c3nccn3CC2)cn1.
What is the InChIKey of methyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate?
The InChIKey is UMUPLNXOCYMVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O7/c1-43-28-8-6-24-18-30(28)45-17-5-13-40(33(41)25-7-9-29-31(19-25)47-23-46-29)12-4-3-11-38(15-16-39-14-10-35-32(24)39)22-26-20-37-27(21-36-26)34(42)44-2/h6-10,14,18-21H,3-5,11-13,15-17,22-23H2,1-2H3.
What are the key properties of methyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate?
methyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate has a molecular weight of 642.71 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[14-(1,3-benzodioxole-5-carbonyl)-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]methyl]pyrazine-2-carboxylate is sourced from PubChem (CID 165424189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).