5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C31H36ClN5O3 — CID 164915062

IUPAC5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(OC3CCCC3)c(Cl)c1)c1ccncc12
InChIInChI=1S/C31H36ClN5O3/c32-27-17-21(7-10-29(27)40-23-5-1-2-6-23)19-34-12-3-4-15-39-16-14-36-31-25-11-13-35-20-26(25)24-9-8-22(30(33)38)18-28(24)37-31/h7-11,13,17-18,20,23,34H,1-6,12,14-16,19H2,(H2,33,38)(H,36,37)
InChIKeyYMHQJLDBABXRTR-UHFFFAOYSA-N
MW562.11 g/mol
LogP5.86
Rot. Bonds14

About 5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915062) has the molecular formula C31H36ClN5O3 and a molecular weight of 562.11 g/mol. Its IUPAC name is 5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915062
Molecular FormulaC31H36ClN5O3
Molecular Weight562.11 g/mol
Exact Mass561.25
IUPAC Name5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(OC3CCCC3)c(Cl)c1)c1ccncc12
InChIInChI=1S/C31H36ClN5O3/c32-27-17-21(7-10-29(27)40-23-5-1-2-6-23)19-34-12-3-4-15-39-16-14-36-31-25-11-13-35-20-26(25)24-9-8-22(30(33)38)18-28(24)37-31/h7-11,13,17-18,20,23,34H,1-6,12,14-16,19H2,(H2,33,38)(H,36,37)
InChIKeyYMHQJLDBABXRTR-UHFFFAOYSA-N
XLogP5.86
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide with MolForge

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Related Compounds

US11866436, Example 3
CID 164915267
US11866436, Example 7
CID 164914982
US11866436, Example 15
CID 164915034
US11866436, Example 88
CID 164915076
US11866436, Example 54
CID 164915217
N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71529120
US11866436, Example 148
CID 164914976
US11866436, Example 149
CID 164914980
US11866436, Example 144
CID 164915111
US11866436, Example 86
CID 164915155
US11866436, Example 120
CID 164915156
US11866436, Example 167
CID 164915222

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915062) is 5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(OC3CCCC3)c(Cl)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is YMHQJLDBABXRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O3/c32-27-17-21(7-10-29(27)40-23-5-1-2-6-23)19-34-12-3-4-15-39-16-14-36-31-25-11-13-35-20-26(25)24-9-8-22(30(33)38)18-28(24)37-31/h7-11,13,17-18,20,23,34H,1-6,12,14-16,19H2,(H2,33,38)(H,36,37).
What are the key properties of 5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 562.11 g/mol, XLogP of 5.86, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3-chloro-4-cyclopentyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).