methyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate

C32H29N5O4 — CID 67345240

IUPACmethyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)nc2c1NC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H29N5O4/c1-40-31(38)25-19-34-28-12-11-27(23-17-22-9-5-6-10-26(22)33-18-23)36-30(28)29(25)35-24-13-15-37(16-14-24)32(39)41-20-21-7-3-2-4-8-21/h2-12,17-19,24H,13-16,20H2,1H3,(H,34,35)
InChIKeyDPWDOTGLJQOOBU-UHFFFAOYSA-N
MW547.62 g/mol
LogP5.84
Rot. Bonds6

About methyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate

methyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate (PubChem CID 67345240) has the molecular formula C32H29N5O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is methyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate
PubChem CID67345240
Molecular FormulaC32H29N5O4
Molecular Weight547.62 g/mol
Exact Mass547.22
IUPAC Namemethyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)nc2c1NC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H29N5O4/c1-40-31(38)25-19-34-28-12-11-27(23-17-22-9-5-6-10-26(22)33-18-23)36-30(28)29(25)35-24-13-15-37(16-14-24)32(39)41-20-21-7-3-2-4-8-21/h2-12,17-19,24H,13-16,20H2,1H3,(H,34,35)
InChIKeyDPWDOTGLJQOOBU-UHFFFAOYSA-N
XLogP5.84
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate?
The IUPAC name of methyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate (CID 67345240) is methyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate is COC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)nc2c1NC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of methyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate?
The InChIKey is DPWDOTGLJQOOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4/c1-40-31(38)25-19-34-28-12-11-27(23-17-22-9-5-6-10-26(22)33-18-23)36-30(28)29(25)35-24-13-15-37(16-14-24)32(39)41-20-21-7-3-2-4-8-21/h2-12,17-19,24H,13-16,20H2,1H3,(H,34,35).
What are the key properties of methyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate?
methyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate has a molecular weight of 547.62 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 67345240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).