CID 135401930

C32H27Co2N3O10 — CID 135401930

IUPAC—
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]=[C]CN(c1ccc(C(=O)OC(C)(C)C)cc1)C1CCc2cc3nc(CO)[nH]c(=O)c3cc21.[Co].[Co]
InChIInChI=1S/C26H27N3O4.6CO.2Co/c1-5-12-29(18-9-6-16(7-10-18)25(32)33-26(2,3)4)22-11-8-17-13-21-20(14-19(17)22)24(31)28-23(15-30)27-21;6*1-2;;/h1,6-7,9-10,13-14,22,30H,8,11-12,15H2,2-4H3,(H,27,28,31);;;;;;;;
InChIKeyZDQSAZSFGOXZNU-UHFFFAOYSA-N
MW731.44 g/mol
LogP3.43
Rot. Bonds6

About CID 135401930

CID 135401930 (PubChem CID 135401930) has the molecular formula C32H27Co2N3O10 and a molecular weight of 731.44 g/mol.

Molecular Properties

Compound NameCID 135401930
PubChem CID135401930
Molecular FormulaC32H27Co2N3O10
Molecular Weight731.44 g/mol
Exact Mass731.04
IUPAC Name—
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]=[C]CN(c1ccc(C(=O)OC(C)(C)C)cc1)C1CCc2cc3nc(CO)[nH]c(=O)c3cc21.[Co].[Co]
InChIInChI=1S/C26H27N3O4.6CO.2Co/c1-5-12-29(18-9-6-16(7-10-18)25(32)33-26(2,3)4)22-11-8-17-13-21-20(14-19(17)22)24(31)28-23(15-30)27-21;6*1-2;;/h1,6-7,9-10,13-14,22,30H,8,11-12,15H2,2-4H3,(H,27,28,31);;;;;;;;
InChIKeyZDQSAZSFGOXZNU-UHFFFAOYSA-N
XLogP3.43
TPSA214.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate
CID 136629887
tert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate
CID 136828255
(6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one
CID 136629142
(2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane
CID 161434360
(2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 135487419
CID 137185098
CID 137185098
tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]methyl]benzoate
CID 159394129
tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 135480438
benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate
CID 159663600
(2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoic acid
CID 136857669
(2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]-methylamino]pentanedioic acid
CID 136857663
tert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate
CID 135542567

Frequently Asked Questions

What is the IUPAC name of CID 135401930?
The IUPAC name of CID 135401930 (CID 135401930) is not available.
What is the SMILES notation for CID 135401930?
The canonical SMILES for CID 135401930 is [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]=[C]CN(c1ccc(C(=O)OC(C)(C)C)cc1)C1CCc2cc3nc(CO)[nH]c(=O)c3cc21.[Co].[Co].
What is the InChIKey of CID 135401930?
The InChIKey is ZDQSAZSFGOXZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4.6CO.2Co/c1-5-12-29(18-9-6-16(7-10-18)25(32)33-26(2,3)4)22-11-8-17-13-21-20(14-19(17)22)24(31)28-23(15-30)27-21;6*1-2;;/h1,6-7,9-10,13-14,22,30H,8,11-12,15H2,2-4H3,(H,27,28,31);;;;;;;;.
What are the key properties of CID 135401930?
CID 135401930 has a molecular weight of 731.44 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135401930 is sourced from PubChem (CID 135401930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).