N-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C30H33N7O3S — CID 158520044

IUPACN-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCOc1nc2c(cc1CN1CCN(C)CC1=O)CCCN2C(=O)Nc1cc(Cc2ccccc2SC)c(C#N)cn1
InChIInChI=1S/C30H33N7O3S/c1-35-11-12-36(27(38)19-35)18-23-14-21-8-6-10-37(28(21)34-29(23)40-2)30(39)33-26-15-22(24(16-31)17-32-26)13-20-7-4-5-9-25(20)41-3/h4-5,7,9,14-15,17H,6,8,10-13,18-19H2,1-3H3,(H,32,33,39)
InChIKeyHMCKJVWALONSGT-UHFFFAOYSA-N
MW571.71 g/mol
LogP3.93
Rot. Bonds7

About N-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

N-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 158520044) has the molecular formula C30H33N7O3S and a molecular weight of 571.71 g/mol. Its IUPAC name is N-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
PubChem CID158520044
Molecular FormulaC30H33N7O3S
Molecular Weight571.71 g/mol
Exact Mass571.24
IUPAC NameN-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCOc1nc2c(cc1CN1CCN(C)CC1=O)CCCN2C(=O)Nc1cc(Cc2ccccc2SC)c(C#N)cn1
InChIInChI=1S/C30H33N7O3S/c1-35-11-12-36(27(38)19-35)18-23-14-21-8-6-10-37(28(21)34-29(23)40-2)30(39)33-26-15-22(24(16-31)17-32-26)13-20-7-4-5-9-25(20)41-3/h4-5,7,9,14-15,17H,6,8,10-13,18-19H2,1-3H3,(H,32,33,39)
InChIKeyHMCKJVWALONSGT-UHFFFAOYSA-N
XLogP3.93
TPSA114.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.71
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The IUPAC name of N-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 158520044) is N-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.
What is the SMILES notation for N-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The canonical SMILES for N-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is COc1nc2c(cc1CN1CCN(C)CC1=O)CCCN2C(=O)Nc1cc(Cc2ccccc2SC)c(C#N)cn1.
What is the InChIKey of N-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The InChIKey is HMCKJVWALONSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3S/c1-35-11-12-36(27(38)19-35)18-23-14-21-8-6-10-37(28(21)34-29(23)40-2)30(39)33-26-15-22(24(16-31)17-32-26)13-20-7-4-5-9-25(20)41-3/h4-5,7,9,14-15,17H,6,8,10-13,18-19H2,1-3H3,(H,32,33,39).
What are the key properties of N-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
N-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 571.71 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-4-[(2-methylsulfanylphenyl)methyl]-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 158520044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).