N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide

C35H32N8O3 — CID 163249263

IUPACN-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
SMILESCOc1cc(NC(=O)c2cnc3ccccc3c2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1OC
InChIInChI=1S/C35H32N8O3/c1-45-32-18-29(31(19-33(32)46-2)38-35(44)27-17-24-5-3-4-6-30(24)37-21-27)34-39-41-43(40-34)28-9-7-23(8-10-28)12-15-42-16-13-25-20-36-14-11-26(25)22-42/h3-11,14,17-21H,12-13,15-16,22H2,1-2H3,(H,38,44)
InChIKeyXRHGMVXSBAUMCF-UHFFFAOYSA-N
MW612.69 g/mol
LogP5.14
Rot. Bonds9

About N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide

N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide (PubChem CID 163249263) has the molecular formula C35H32N8O3 and a molecular weight of 612.69 g/mol. Its IUPAC name is N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
PubChem CID163249263
Molecular FormulaC35H32N8O3
Molecular Weight612.69 g/mol
Exact Mass612.26
IUPAC NameN-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
SMILESCOc1cc(NC(=O)c2cnc3ccccc3c2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1OC
InChIInChI=1S/C35H32N8O3/c1-45-32-18-29(31(19-33(32)46-2)38-35(44)27-17-24-5-3-4-6-30(24)37-21-27)34-39-41-43(40-34)28-9-7-23(8-10-28)12-15-42-16-13-25-20-36-14-11-26(25)22-42/h3-11,14,17-21H,12-13,15-16,22H2,1-2H3,(H,38,44)
InChIKeyXRHGMVXSBAUMCF-UHFFFAOYSA-N
XLogP5.14
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide (CID 163249263) is N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide is COc1cc(NC(=O)c2cnc3ccccc3c2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1OC.
What is the InChIKey of N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
The InChIKey is XRHGMVXSBAUMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N8O3/c1-45-32-18-29(31(19-33(32)46-2)38-35(44)27-17-24-5-3-4-6-30(24)37-21-27)34-39-41-43(40-34)28-9-7-23(8-10-28)12-15-42-16-13-25-20-36-14-11-26(25)22-42/h3-11,14,17-21H,12-13,15-16,22H2,1-2H3,(H,38,44).
What are the key properties of N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide has a molecular weight of 612.69 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide is sourced from PubChem (CID 163249263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).