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

C32H29N5O4 — CID 70230355

IUPAC4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid
SMILESO=C(NC1CCC(Nc2c(C(=O)O)cnc3ccc(-c4cnc5ccccc5c4)nc23)CC1)OCc1ccccc1
InChIInChI=1S/C32H29N5O4/c38-31(39)25-18-34-28-15-14-27(22-16-21-8-4-5-9-26(21)33-17-22)37-30(28)29(25)35-23-10-12-24(13-11-23)36-32(40)41-19-20-6-2-1-3-7-20/h1-9,14-18,23-24H,10-13,19H2,(H,34,35)(H,36,40)(H,38,39)
InChIKeyUMQKOABMNKEOMV-UHFFFAOYSA-N
MW547.62 g/mol
LogP6.19
Rot. Bonds7

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

4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid (PubChem CID 70230355) has the molecular formula C32H29N5O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is 4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid
PubChem CID70230355
Molecular FormulaC32H29N5O4
Molecular Weight547.62 g/mol
Exact Mass547.22
IUPAC Name4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid
SMILESO=C(NC1CCC(Nc2c(C(=O)O)cnc3ccc(-c4cnc5ccccc5c4)nc23)CC1)OCc1ccccc1
InChIInChI=1S/C32H29N5O4/c38-31(39)25-18-34-28-15-14-27(22-16-21-8-4-5-9-26(21)33-17-22)37-30(28)29(25)35-23-10-12-24(13-11-23)36-32(40)41-19-20-6-2-1-3-7-20/h1-9,14-18,23-24H,10-13,19H2,(H,34,35)(H,36,40)(H,38,39)
InChIKeyUMQKOABMNKEOMV-UHFFFAOYSA-N
XLogP6.19
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid?
The IUPAC name of 4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid (CID 70230355) is 4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid?
The canonical SMILES for 4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid is O=C(NC1CCC(Nc2c(C(=O)O)cnc3ccc(-c4cnc5ccccc5c4)nc23)CC1)OCc1ccccc1.
What is the InChIKey of 4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid?
The InChIKey is UMQKOABMNKEOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4/c38-31(39)25-18-34-28-15-14-27(22-16-21-8-4-5-9-26(21)33-17-22)37-30(28)29(25)35-23-10-12-24(13-11-23)36-32(40)41-19-20-6-2-1-3-7-20/h1-9,14-18,23-24H,10-13,19H2,(H,34,35)(H,36,40)(H,38,39).
What are the key properties of 4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid?
4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid has a molecular weight of 547.62 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-6-quinolin-3-yl-1,5-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 70230355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).