CID 67883564

C29H29N7Na2O4 — CID 67883564

IUPAC—
SMILESCCCc1nc2c(n1-c1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C1C(O)=C(C(=O)OCC)C(=O)N1CC2C.[Na].[Na]
InChIInChI=1S/C29H29N7O4.2Na/c1-4-8-21-30-23-16(3)15-35-25(26(37)22(28(35)38)29(39)40-5-2)24(23)36(21)18-13-11-17(12-14-18)19-9-6-7-10-20(19)27-31-33-34-32-27;;/h6-7,9-14,16,25,37H,4-5,8,15H2,1-3H3,(H,31,32,33,34);;
InChIKeyJKMBGJFWNJHTLP-UHFFFAOYSA-N
MW585.58 g/mol
LogP3.29
Rot. Bonds7

About CID 67883564

CID 67883564 (PubChem CID 67883564) has the molecular formula C29H29N7Na2O4 and a molecular weight of 585.58 g/mol.

Molecular Properties

Compound NameCID 67883564
PubChem CID67883564
Molecular FormulaC29H29N7Na2O4
Molecular Weight585.58 g/mol
Exact Mass585.21
IUPAC Name—
SMILESCCCc1nc2c(n1-c1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C1C(O)=C(C(=O)OCC)C(=O)N1CC2C.[Na].[Na]
InChIInChI=1S/C29H29N7O4.2Na/c1-4-8-21-30-23-16(3)15-35-25(26(37)22(28(35)38)29(39)40-5-2)24(23)36(21)18-13-11-17(12-14-18)19-9-6-7-10-20(19)27-31-33-34-32-27;;/h6-7,9-14,16,25,37H,4-5,8,15H2,1-3H3,(H,31,32,33,34);;
InChIKeyJKMBGJFWNJHTLP-UHFFFAOYSA-N
XLogP3.29
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.58
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

disodium;ethyl 8-hydroxy-6-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate;hydride
CID 173364234
ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate
CID 54711708
disodium;ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate;hydride
CID 173336370
ethyl 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10790138
ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 71481052
ethyl 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetate
CID 54434758
ethyl 3-butyl-1-(2-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971680
ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 143199226
methyl 2-(ethylamino)-7-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylate
CID 67579642
(3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 91168106
2,2-dimethylpropanoyloxymethyl 5-ethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 19026348
disodium;hydride;methyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate
CID 173336294

Frequently Asked Questions

What is the IUPAC name of CID 67883564?
The IUPAC name of CID 67883564 (CID 67883564) is not available.
What is the SMILES notation for CID 67883564?
The canonical SMILES for CID 67883564 is CCCc1nc2c(n1-c1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C1C(O)=C(C(=O)OCC)C(=O)N1CC2C.[Na].[Na].
What is the InChIKey of CID 67883564?
The InChIKey is JKMBGJFWNJHTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4.2Na/c1-4-8-21-30-23-16(3)15-35-25(26(37)22(28(35)38)29(39)40-5-2)24(23)36(21)18-13-11-17(12-14-18)19-9-6-7-10-20(19)27-31-33-34-32-27;;/h6-7,9-14,16,25,37H,4-5,8,15H2,1-3H3,(H,31,32,33,34);;.
What are the key properties of CID 67883564?
CID 67883564 has a molecular weight of 585.58 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67883564 is sourced from PubChem (CID 67883564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).