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

C29H37N7O4 — CID 146825222

IUPACN-[5-cyano-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCN1CCN(Cc2cc3c(nc2C=O)N(C(=O)Nc2cc(CCCOC(C)(C)C)c(C#N)cn2)CCC3)C(=O)C1
InChIInChI=1S/C29H37N7O4/c1-29(2,3)40-12-6-8-20-14-25(31-16-23(20)15-30)33-28(39)36-9-5-7-21-13-22(24(19-37)32-27(21)36)17-35-11-10-34(4)18-26(35)38/h13-14,16,19H,5-12,17-18H2,1-4H3,(H,31,33,39)
InChIKeySCVJBYJALJTABG-UHFFFAOYSA-N
MW547.66 g/mol
LogP3.17
Rot. Bonds8

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

N-[5-cyano-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 146825222) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[5-cyano-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
PubChem CID146825222
Molecular FormulaC29H37N7O4
Molecular Weight547.66 g/mol
Exact Mass547.29
IUPAC NameN-[5-cyano-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCN1CCN(Cc2cc3c(nc2C=O)N(C(=O)Nc2cc(CCCOC(C)(C)C)c(C#N)cn2)CCC3)C(=O)C1
InChIInChI=1S/C29H37N7O4/c1-29(2,3)40-12-6-8-20-14-25(31-16-23(20)15-30)33-28(39)36-9-5-7-21-13-22(24(19-37)32-27(21)36)17-35-11-10-34(4)18-26(35)38/h13-14,16,19H,5-12,17-18H2,1-4H3,(H,31,33,39)
InChIKeySCVJBYJALJTABG-UHFFFAOYSA-N
XLogP3.17
TPSA131.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-pyridinyl]-7-formyl-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-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 146825222) is N-[5-cyano-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-pyridinyl]-7-formyl-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-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-pyridinyl]-7-formyl-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-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is CN1CCN(Cc2cc3c(nc2C=O)N(C(=O)Nc2cc(CCCOC(C)(C)C)c(C#N)cn2)CCC3)C(=O)C1.
What is the InChIKey of N-[5-cyano-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The InChIKey is SCVJBYJALJTABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O4/c1-29(2,3)40-12-6-8-20-14-25(31-16-23(20)15-30)33-28(39)36-9-5-7-21-13-22(24(19-37)32-27(21)36)17-35-11-10-34(4)18-26(35)38/h13-14,16,19H,5-12,17-18H2,1-4H3,(H,31,33,39).
What are the key properties of N-[5-cyano-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
N-[5-cyano-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 146825222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).