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

C29H32ClN5O3 — CID 164914961

IUPAC5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(OC3CC3)c(Cl)c1)c1ccncc12
InChIInChI=1S/C29H32ClN5O3/c30-25-15-19(3-8-27(25)38-21-5-6-21)17-32-10-1-2-13-37-14-12-34-29-23-9-11-33-18-24(23)22-7-4-20(28(31)36)16-26(22)35-29/h3-4,7-9,11,15-16,18,21,32H,1-2,5-6,10,12-14,17H2,(H2,31,36)(H,34,35)
InChIKeyDOXJZOCIJLRFLH-UHFFFAOYSA-N
MW534.06 g/mol
LogP5.07
Rot. Bonds14

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

5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164914961) has the molecular formula C29H32ClN5O3 and a molecular weight of 534.06 g/mol. Its IUPAC name is 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164914961
Molecular FormulaC29H32ClN5O3
Molecular Weight534.06 g/mol
Exact Mass533.22
IUPAC Name5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(OC3CC3)c(Cl)c1)c1ccncc12
InChIInChI=1S/C29H32ClN5O3/c30-25-15-19(3-8-27(25)38-21-5-6-21)17-32-10-1-2-13-37-14-12-34-29-23-9-11-33-18-24(23)22-7-4-20(28(31)36)16-26(22)35-29/h3-4,7-9,11,15-16,18,21,32H,1-2,5-6,10,12-14,17H2,(H2,31,36)(H,34,35)
InChIKeyDOXJZOCIJLRFLH-UHFFFAOYSA-N
XLogP5.07
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.06
LogP ≤ 55.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164914961) is 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(OC3CC3)c(Cl)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is DOXJZOCIJLRFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O3/c30-25-15-19(3-8-27(25)38-21-5-6-21)17-32-10-1-2-13-37-14-12-34-29-23-9-11-33-18-24(23)22-7-4-20(28(31)36)16-26(22)35-29/h3-4,7-9,11,15-16,18,21,32H,1-2,5-6,10,12-14,17H2,(H2,31,36)(H,34,35).
What are the key properties of 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 534.06 g/mol, XLogP of 5.07, 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-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164914961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).