6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide

C30H31N5O3 — CID 145351764

IUPAC6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide
SMILESCNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)c3)ccc12
InChIInChI=1S/C30H31N5O3/c1-19-17-35(18-20(2)33-19)23-9-7-21(8-10-23)29(36)34-28-16-25(13-14-32-28)38-24-11-12-26-22(15-24)5-4-6-27(26)30(37)31-3/h4-16,19-20,33H,17-18H2,1-3H3,(H,31,37)(H,32,34,36)/t19-,20+
InChIKeyCHZKEAYTNKCUEF-BGYRXZFFSA-N
MW509.61 g/mol
LogP4.83
Rot. Bonds6

About 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide

6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide (PubChem CID 145351764) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide
PubChem CID145351764
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide
SMILESCNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)c3)ccc12
InChIInChI=1S/C30H31N5O3/c1-19-17-35(18-20(2)33-19)23-9-7-21(8-10-23)29(36)34-28-16-25(13-14-32-28)38-24-11-12-26-22(15-24)5-4-6-27(26)30(37)31-3/h4-16,19-20,33H,17-18H2,1-3H3,(H,31,37)(H,32,34,36)/t19-,20+
InChIKeyCHZKEAYTNKCUEF-BGYRXZFFSA-N
XLogP4.83
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide (CID 145351764) is 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide is CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)c3)ccc12.
What is the InChIKey of 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide?
The InChIKey is CHZKEAYTNKCUEF-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-19-17-35(18-20(2)33-19)23-9-7-21(8-10-23)29(36)34-28-16-25(13-14-32-28)38-24-11-12-26-22(15-24)5-4-6-27(26)30(37)31-3/h4-16,19-20,33H,17-18H2,1-3H3,(H,31,37)(H,32,34,36)/t19-,20+.
What are the key properties of 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide?
6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 145351764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).