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

C31H27N5O4 — CID 58379645

IUPAC4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cnc2ccc(-c3cnc4ccccc4c3)nc2c1NC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C31H27N5O4/c37-30(38)24-18-33-27-11-10-26(22-16-21-8-4-5-9-25(21)32-17-22)35-29(27)28(24)34-23-12-14-36(15-13-23)31(39)40-19-20-6-2-1-3-7-20/h1-11,16-18,23H,12-15,19H2,(H,33,34)(H,37,38)
InChIKeyFBXNQOIBQIDLBS-UHFFFAOYSA-N
MW533.59 g/mol
LogP5.76
Rot. Bonds6

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

4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid (PubChem CID 58379645) has the molecular formula C31H27N5O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid
PubChem CID58379645
Molecular FormulaC31H27N5O4
Molecular Weight533.59 g/mol
Exact Mass533.21
IUPAC Name4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cnc2ccc(-c3cnc4ccccc4c3)nc2c1NC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C31H27N5O4/c37-30(38)24-18-33-27-11-10-26(22-16-21-8-4-5-9-25(21)32-17-22)35-29(27)28(24)34-23-12-14-36(15-13-23)31(39)40-19-20-6-2-1-3-7-20/h1-11,16-18,23H,12-15,19H2,(H,33,34)(H,37,38)
InChIKeyFBXNQOIBQIDLBS-UHFFFAOYSA-N
XLogP5.76
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid?
The IUPAC name of 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid (CID 58379645) is 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid?
The canonical SMILES for 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid is O=C(O)c1cnc2ccc(-c3cnc4ccccc4c3)nc2c1NC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid?
The InChIKey is FBXNQOIBQIDLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O4/c37-30(38)24-18-33-27-11-10-26(22-16-21-8-4-5-9-25(21)32-17-22)35-29(27)28(24)34-23-12-14-36(15-13-23)31(39)40-19-20-6-2-1-3-7-20/h1-11,16-18,23H,12-15,19H2,(H,33,34)(H,37,38).
What are the key properties of 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid?
4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid has a molecular weight of 533.59 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 58379645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).