sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate

C35H39FN5NaO4S — CID 155320395

IUPACsodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate
SMILESCC(C)(C)C1CCc2nc3sc(C(=O)NC(CCN4CCC(C(=O)[O-])CC4)c4ccc(-c5c[nH]c(=O)c(F)c5)cc4)nc3cc2C1.[Na+]
InChIInChI=1S/C35H40FN5O4S.Na/c1-35(2,3)25-8-9-27-23(16-25)18-29-32(39-27)46-33(40-29)31(43)38-28(12-15-41-13-10-22(11-14-41)34(44)45)21-6-4-20(5-7-21)24-17-26(36)30(42)37-19-24;/h4-7,17-19,22,25,28H,8-16H2,1-3H3,(H,37,42)(H,38,43)(H,44,45);/q;+1/p-1
InChIKeyOQMJYSNLNNIZSH-UHFFFAOYSA-M
MW667.78 g/mol
LogP1.66
Rot. Bonds8

About sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate

sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate (PubChem CID 155320395) has the molecular formula C35H39FN5NaO4S and a molecular weight of 667.78 g/mol. Its IUPAC name is sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namesodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate
PubChem CID155320395
Molecular FormulaC35H39FN5NaO4S
Molecular Weight667.78 g/mol
Exact Mass667.26
IUPAC Namesodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate
SMILESCC(C)(C)C1CCc2nc3sc(C(=O)NC(CCN4CCC(C(=O)[O-])CC4)c4ccc(-c5c[nH]c(=O)c(F)c5)cc4)nc3cc2C1.[Na+]
InChIInChI=1S/C35H40FN5O4S.Na/c1-35(2,3)25-8-9-27-23(16-25)18-29-32(39-27)46-33(40-29)31(43)38-28(12-15-41-13-10-22(11-14-41)34(44)45)21-6-4-20(5-7-21)24-17-26(36)30(42)37-19-24;/h4-7,17-19,22,25,28H,8-16H2,1-3H3,(H,37,42)(H,38,43)(H,44,45);/q;+1/p-1
InChIKeyOQMJYSNLNNIZSH-UHFFFAOYSA-M
XLogP1.66
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.78
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate?
The IUPAC name of sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate (CID 155320395) is sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate.
What is the SMILES notation for sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate?
The canonical SMILES for sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate is CC(C)(C)C1CCc2nc3sc(C(=O)NC(CCN4CCC(C(=O)[O-])CC4)c4ccc(-c5c[nH]c(=O)c(F)c5)cc4)nc3cc2C1.[Na+].
What is the InChIKey of sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate?
The InChIKey is OQMJYSNLNNIZSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H40FN5O4S.Na/c1-35(2,3)25-8-9-27-23(16-25)18-29-32(39-27)46-33(40-29)31(43)38-28(12-15-41-13-10-22(11-14-41)34(44)45)21-6-4-20(5-7-21)24-17-26(36)30(42)37-19-24;/h4-7,17-19,22,25,28H,8-16H2,1-3H3,(H,37,42)(H,38,43)(H,44,45);/q;+1/p-1.
What are the key properties of sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate?
sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate has a molecular weight of 667.78 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 155320395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).