5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C27H30ClN5O2 — CID 171066325

IUPAC5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESC[C@@H](CCCOCCNc1nc2cc(C(N)=O)ccc2c2cnccc12)NCc1cccc(Cl)c1
InChIInChI=1S/C27H30ClN5O2/c1-18(32-16-19-5-2-6-21(28)14-19)4-3-12-35-13-11-31-27-23-9-10-30-17-24(23)22-8-7-20(26(29)34)15-25(22)33-27/h2,5-10,14-15,17-18,32H,3-4,11-13,16H2,1H3,(H2,29,34)(H,31,33)/t18-/m0/s1
InChIKeyBKDNBSAQXZBPSN-SFHVURJKSA-N
MW492.02 g/mol
LogP4.92
Rot. Bonds12

About 5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066325) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID171066325
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC Name5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESC[C@@H](CCCOCCNc1nc2cc(C(N)=O)ccc2c2cnccc12)NCc1cccc(Cl)c1
InChIInChI=1S/C27H30ClN5O2/c1-18(32-16-19-5-2-6-21(28)14-19)4-3-12-35-13-11-31-27-23-9-10-30-17-24(23)22-8-7-20(26(29)34)15-25(22)33-27/h2,5-10,14-15,17-18,32H,3-4,11-13,16H2,1H3,(H2,29,34)(H,31,33)/t18-/m0/s1
InChIKeyBKDNBSAQXZBPSN-SFHVURJKSA-N
XLogP4.92
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 164915163
5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 164915294
5-[3-[3-[(5-chloro-3-pyridinyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171066050
5-[2-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171066521
5-[3-(3-aminopropanoylamino)propylamino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171066209
5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171065994
5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171066454
methyl 5-[2-[3-(2-aminoethyl)phenyl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate
CID 171066233
5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 171066589
5-[2-[4-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171066289
5-[2-[4-[(3-cyano-4-cyclopropylphenyl)methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
CID 164914998
5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171066075

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066325) is 5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is C[C@@H](CCCOCCNc1nc2cc(C(N)=O)ccc2c2cnccc12)NCc1cccc(Cl)c1.
What is the InChIKey of 5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is BKDNBSAQXZBPSN-SFHVURJKSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-18(32-16-19-5-2-6-21(28)14-19)4-3-12-35-13-11-31-27-23-9-10-30-17-24(23)22-8-7-20(26(29)34)15-25(22)33-27/h2,5-10,14-15,17-18,32H,3-4,11-13,16H2,1H3,(H2,29,34)(H,31,33)/t18-/m0/s1.
What are the key properties of 5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 492.02 g/mol, XLogP of 4.92, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171066325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).