N-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide

C31H33N5O3 — CID 149020965

IUPACN-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide
SMILESCNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C)c4)c3)ccc12
InChIInChI=1S/C31H33N5O3/c1-21-17-23(7-8-24(21)20-36-15-13-35(3)14-16-36)30(37)34-29-19-26(11-12-33-29)39-25-9-10-27-22(18-25)5-4-6-28(27)31(38)32-2/h4-12,17-19H,13-16,20H2,1-3H3,(H,32,38)(H,33,34,37)
InChIKeyQDLKOJGBMZGWFM-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.69
Rot. Bonds7

About N-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide

N-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide (PubChem CID 149020965) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide
PubChem CID149020965
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC NameN-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide
SMILESCNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C)c4)c3)ccc12
InChIInChI=1S/C31H33N5O3/c1-21-17-23(7-8-24(21)20-36-15-13-35(3)14-16-36)30(37)34-29-19-26(11-12-33-29)39-25-9-10-27-22(18-25)5-4-6-28(27)31(38)32-2/h4-12,17-19H,13-16,20H2,1-3H3,(H,32,38)(H,33,34,37)
InChIKeyQDLKOJGBMZGWFM-UHFFFAOYSA-N
XLogP4.69
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide?
The IUPAC name of N-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide (CID 149020965) is N-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide.
What is the SMILES notation for N-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide?
The canonical SMILES for N-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide is CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C)c4)c3)ccc12.
What is the InChIKey of N-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide?
The InChIKey is QDLKOJGBMZGWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-21-17-23(7-8-24(21)20-36-15-13-35(3)14-16-36)30(37)34-29-19-26(11-12-33-29)39-25-9-10-27-22(18-25)5-4-6-28(27)31(38)32-2/h4-12,17-19H,13-16,20H2,1-3H3,(H,32,38)(H,33,34,37).
What are the key properties of N-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide?
N-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[[2-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide is sourced from PubChem (CID 149020965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).