ethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate

C33H35N5O2 — CID 135373147

IUPACethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cc(NCc4ccc(CN5CCCCC5)cc4)c4cnccc4n3)ccc2n1C
InChIInChI=1S/C33H35N5O2/c1-3-40-33(39)32-18-26-17-25(11-12-31(26)37(32)2)29-19-30(27-21-34-14-13-28(27)36-29)35-20-23-7-9-24(10-8-23)22-38-15-5-4-6-16-38/h7-14,17-19,21H,3-6,15-16,20,22H2,1-2H3,(H,35,36)
InChIKeyYCOPBPXVHGBWEJ-UHFFFAOYSA-N
MW533.68 g/mol
LogP6.56
Rot. Bonds8

About ethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate

ethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate (PubChem CID 135373147) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is ethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate
PubChem CID135373147
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC Nameethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cc(NCc4ccc(CN5CCCCC5)cc4)c4cnccc4n3)ccc2n1C
InChIInChI=1S/C33H35N5O2/c1-3-40-33(39)32-18-26-17-25(11-12-31(26)37(32)2)29-19-30(27-21-34-14-13-28(27)36-29)35-20-23-7-9-24(10-8-23)22-38-15-5-4-6-16-38/h7-14,17-19,21H,3-6,15-16,20,22H2,1-2H3,(H,35,36)
InChIKeyYCOPBPXVHGBWEJ-UHFFFAOYSA-N
XLogP6.56
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate (CID 135373147) is ethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3cc(NCc4ccc(CN5CCCCC5)cc4)c4cnccc4n3)ccc2n1C.
What is the InChIKey of ethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate?
The InChIKey is YCOPBPXVHGBWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-3-40-33(39)32-18-26-17-25(11-12-31(26)37(32)2)29-19-30(27-21-34-14-13-28(27)36-29)35-20-23-7-9-24(10-8-23)22-38-15-5-4-6-16-38/h7-14,17-19,21H,3-6,15-16,20,22H2,1-2H3,(H,35,36).
What are the key properties of ethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate?
ethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate has a molecular weight of 533.68 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate is sourced from PubChem (CID 135373147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).