N,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide

C32H29N11O2 — CID 162426660

IUPACN,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2c(-c3cnn(C)c3)[nH]c3ncc4c(cc(Nc5ccc(Cc6nn[nH]n6)cc5)c(=O)n4C)c23)cc1
InChIInChI=1S/C32H29N11O2/c1-41(2)31(44)20-9-7-19(8-10-20)27-28-23-14-24(35-22-11-5-18(6-12-22)13-26-37-39-40-38-26)32(45)43(4)25(23)16-33-30(28)36-29(27)21-15-34-42(3)17-21/h5-12,14-17,35H,13H2,1-4H3,(H,33,36)(H,37,38,39,40)
InChIKeyCOTLXWQURBLMRU-UHFFFAOYSA-N
MW599.66 g/mol
LogP4.03
Rot. Bonds7

About N,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide

N,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide (PubChem CID 162426660) has the molecular formula C32H29N11O2 and a molecular weight of 599.66 g/mol. Its IUPAC name is N,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide
PubChem CID162426660
Molecular FormulaC32H29N11O2
Molecular Weight599.66 g/mol
Exact Mass599.25
IUPAC NameN,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2c(-c3cnn(C)c3)[nH]c3ncc4c(cc(Nc5ccc(Cc6nn[nH]n6)cc5)c(=O)n4C)c23)cc1
InChIInChI=1S/C32H29N11O2/c1-41(2)31(44)20-9-7-19(8-10-20)27-28-23-14-24(35-22-11-5-18(6-12-22)13-26-37-39-40-38-26)32(45)43(4)25(23)16-33-30(28)36-29(27)21-15-34-42(3)17-21/h5-12,14-17,35H,13H2,1-4H3,(H,33,36)(H,37,38,39,40)
InChIKeyCOTLXWQURBLMRU-UHFFFAOYSA-N
XLogP4.03
TPSA155.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.66
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide (CID 162426660) is N,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide is CN(C)C(=O)c1ccc(-c2c(-c3cnn(C)c3)[nH]c3ncc4c(cc(Nc5ccc(Cc6nn[nH]n6)cc5)c(=O)n4C)c23)cc1.
What is the InChIKey of N,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide?
The InChIKey is COTLXWQURBLMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N11O2/c1-41(2)31(44)20-9-7-19(8-10-20)27-28-23-14-24(35-22-11-5-18(6-12-22)13-26-37-39-40-38-26)32(45)43(4)25(23)16-33-30(28)36-29(27)21-15-34-42(3)17-21/h5-12,14-17,35H,13H2,1-4H3,(H,33,36)(H,37,38,39,40).
What are the key properties of N,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide?
N,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide has a molecular weight of 599.66 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-8-[4-(2H-tetrazol-5-ylmethyl)anilino]-3H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]benzamide is sourced from PubChem (CID 162426660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).