5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C51H42FN7O7 — CID 123950905

IUPAC5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1cc2[nH]c3nc(C(=O)NC4CCN(CCCNC(=O)c5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)CC4)nc(-c4ccnc5ccc(F)cc45)c3c2cc1C
InChIInChI=1S/C51H42FN7O7/c1-26-20-39-41(21-27(26)2)56-47-45(39)46(34-12-16-53-40-11-5-29(52)23-37(34)40)57-48(58-47)50(63)55-30-13-18-59(19-14-30)17-3-15-54-49(62)28-4-8-33(38(22-28)51(64)65)44-35-9-6-31(60)24-42(35)66-43-25-32(61)7-10-36(43)44/h4-12,16,20-25,30,60H,3,13-15,17-19H2,1-2H3,(H,54,62)(H,55,63)(H,64,65)(H,56,57,58)
InChIKeyYEGIYROJNQVTOY-UHFFFAOYSA-N
MW883.94 g/mol
LogP8.38
Rot. Bonds10

About 5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 123950905) has the molecular formula C51H42FN7O7 and a molecular weight of 883.94 g/mol. Its IUPAC name is 5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID123950905
Molecular FormulaC51H42FN7O7
Molecular Weight883.94 g/mol
Exact Mass883.31
IUPAC Name5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1cc2[nH]c3nc(C(=O)NC4CCN(CCCNC(=O)c5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)CC4)nc(-c4ccnc5ccc(F)cc45)c3c2cc1C
InChIInChI=1S/C51H42FN7O7/c1-26-20-39-41(21-27(26)2)56-47-45(39)46(34-12-16-53-40-11-5-29(52)23-37(34)40)57-48(58-47)50(63)55-30-13-18-59(19-14-30)17-3-15-54-49(62)28-4-8-33(38(22-28)51(64)65)44-35-9-6-31(60)24-42(35)66-43-25-32(61)7-10-36(43)44/h4-12,16,20-25,30,60H,3,13-15,17-19H2,1-2H3,(H,54,62)(H,55,63)(H,64,65)(H,56,57,58)
InChIKeyYEGIYROJNQVTOY-UHFFFAOYSA-N
XLogP8.38
TPSA203.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.94
LogP ≤ 58.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 123950905) is 5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Cc1cc2[nH]c3nc(C(=O)NC4CCN(CCCNC(=O)c5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)CC4)nc(-c4ccnc5ccc(F)cc45)c3c2cc1C.
What is the InChIKey of 5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is YEGIYROJNQVTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42FN7O7/c1-26-20-39-41(21-27(26)2)56-47-45(39)46(34-12-16-53-40-11-5-29(52)23-37(34)40)57-48(58-47)50(63)55-30-13-18-59(19-14-30)17-3-15-54-49(62)28-4-8-33(38(22-28)51(64)65)44-35-9-6-31(60)24-42(35)66-43-25-32(61)7-10-36(43)44/h4-12,16,20-25,30,60H,3,13-15,17-19H2,1-2H3,(H,54,62)(H,55,63)(H,64,65)(H,56,57,58).
What are the key properties of 5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 883.94 g/mol, XLogP of 8.38, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[[4-(6-fluoroquinolin-4-yl)-6,7-dimethyl-9H-pyrimido[4,5-b]indole-2-carbonyl]amino]piperidin-1-yl]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 123950905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).