5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide

C29H26N6O3S — CID 58930928

IUPAC5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide
SMILES[C-]#[N+]c1cc2c(Oc3ccc4c(ccn4C(=O)Nc4nccs4)c3)ccnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C29H26N6O3S/c1-30-24-16-22-23(17-27(24)37-18-19-6-11-34(2)12-7-19)31-9-5-26(22)38-21-3-4-25-20(15-21)8-13-35(25)29(36)33-28-32-10-14-39-28/h3-5,8-10,13-17,19H,6-7,11-12,18H2,2H3,(H,32,33,36)
InChIKeyPOFNOMYRKHMTIE-UHFFFAOYSA-N
MW538.63 g/mol
LogP6.79
Rot. Bonds6

About 5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide

5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide (PubChem CID 58930928) has the molecular formula C29H26N6O3S and a molecular weight of 538.63 g/mol. Its IUPAC name is 5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide
PubChem CID58930928
Molecular FormulaC29H26N6O3S
Molecular Weight538.63 g/mol
Exact Mass538.18
IUPAC Name5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide
SMILES[C-]#[N+]c1cc2c(Oc3ccc4c(ccn4C(=O)Nc4nccs4)c3)ccnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C29H26N6O3S/c1-30-24-16-22-23(17-27(24)37-18-19-6-11-34(2)12-7-19)31-9-5-26(22)38-21-3-4-25-20(15-21)8-13-35(25)29(36)33-28-32-10-14-39-28/h3-5,8-10,13-17,19H,6-7,11-12,18H2,2H3,(H,32,33,36)
InChIKeyPOFNOMYRKHMTIE-UHFFFAOYSA-N
XLogP6.79
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide?
The IUPAC name of 5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide (CID 58930928) is 5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide.
What is the SMILES notation for 5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide?
The canonical SMILES for 5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide is [C-]#[N+]c1cc2c(Oc3ccc4c(ccn4C(=O)Nc4nccs4)c3)ccnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of 5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide?
The InChIKey is POFNOMYRKHMTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3S/c1-30-24-16-22-23(17-27(24)37-18-19-6-11-34(2)12-7-19)31-9-5-26(22)38-21-3-4-25-20(15-21)8-13-35(25)29(36)33-28-32-10-14-39-28/h3-5,8-10,13-17,19H,6-7,11-12,18H2,2H3,(H,32,33,36).
What are the key properties of 5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide?
5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide is sourced from PubChem (CID 58930928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).