sodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate

C30H29N6NaO4 — CID 122625540

IUPACsodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate
SMILESCc1cc(N2CCN(C(=O)OCc3ccccc3)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)[O-])c1CC2.[Na+]
InChIInChI=1S/C30H30N6O4.Na/c1-20-17-23(34-13-15-35(16-14-34)30(39)40-19-21-5-3-2-4-6-21)8-9-25(20)32-29-31-18-22-7-10-26-24(28(37)38)11-12-36(26)27(22)33-29;/h2-6,8-9,11-12,17-18H,7,10,13-16,19H2,1H3,(H,37,38)(H,31,32,33);/q;+1/p-1
InChIKeyRCONPPHOMOSVAY-UHFFFAOYSA-M
MW560.59 g/mol
LogP0.24
Rot. Bonds6

About sodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate

sodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate (PubChem CID 122625540) has the molecular formula C30H29N6NaO4 and a molecular weight of 560.59 g/mol. Its IUPAC name is sodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate.

Molecular Properties

Compound Namesodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate
PubChem CID122625540
Molecular FormulaC30H29N6NaO4
Molecular Weight560.59 g/mol
Exact Mass560.21
IUPAC Namesodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate
SMILESCc1cc(N2CCN(C(=O)OCc3ccccc3)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)[O-])c1CC2.[Na+]
InChIInChI=1S/C30H30N6O4.Na/c1-20-17-23(34-13-15-35(16-14-34)30(39)40-19-21-5-3-2-4-6-21)8-9-25(20)32-29-31-18-22-7-10-26-24(28(37)38)11-12-36(26)27(22)33-29;/h2-6,8-9,11-12,17-18H,7,10,13-16,19H2,1H3,(H,37,38)(H,31,32,33);/q;+1/p-1
InChIKeyRCONPPHOMOSVAY-UHFFFAOYSA-M
XLogP0.24
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.59
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-6-methylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 126740039
benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 87266599
benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 102257694
N-[3,5-diethyl-1-(oxetan-3-yl)pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 126739967
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxylate
CID 110645892
benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate
CID 176656702
benzyl 4-(2,3-dihydro-1H-indol-6-yl)piperazine-1-carboxylate
CID 133060815
tert-butyl 4-[4-[[4-[2-(3-methoxycarbonylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]piperazine-1-carboxylate
CID 123966258
ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897903
N-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 122632877
2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]-5-[2-oxo-2-(phenylmethoxyamino)ethyl]piperidin-3-yl]-N-phenylmethoxyacetamide
CID 142727194

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate?
The IUPAC name of sodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate (CID 122625540) is sodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate.
What is the SMILES notation for sodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate?
The canonical SMILES for sodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate is Cc1cc(N2CCN(C(=O)OCc3ccccc3)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)[O-])c1CC2.[Na+].
What is the InChIKey of sodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate?
The InChIKey is RCONPPHOMOSVAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30N6O4.Na/c1-20-17-23(34-13-15-35(16-14-34)30(39)40-19-21-5-3-2-4-6-21)8-9-25(20)32-29-31-18-22-7-10-26-24(28(37)38)11-12-36(26)27(22)33-29;/h2-6,8-9,11-12,17-18H,7,10,13-16,19H2,1H3,(H,37,38)(H,31,32,33);/q;+1/p-1.
What are the key properties of sodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate?
sodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate has a molecular weight of 560.59 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate is sourced from PubChem (CID 122625540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).