4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea

C23H32N6O — CID 166629711

IUPAC4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea
SMILESNC(=O)NCCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C23H32N6O/c24-23(30)27-10-1-2-13-29(21-9-3-6-17-7-4-12-26-22(17)21)16-19-14-20-18(15-28-19)8-5-11-25-20/h4-5,7-8,11-12,19,21,28H,1-3,6,9-10,13-16H2,(H3,24,27,30)/t19-,21+/m1/s1
InChIKeyRQXFGKFHBXOZPI-CTNGQTDRSA-N
MW408.55 g/mol
LogP2.32
Rot. Bonds8

About 4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea

4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea (PubChem CID 166629711) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea.

Molecular Properties

Compound Name4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea
PubChem CID166629711
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea
SMILESNC(=O)NCCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C23H32N6O/c24-23(30)27-10-1-2-13-29(21-9-3-6-17-7-4-12-26-22(17)21)16-19-14-20-18(15-28-19)8-5-11-25-20/h4-5,7-8,11-12,19,21,28H,1-3,6,9-10,13-16H2,(H3,24,27,30)/t19-,21+/m1/s1
InChIKeyRQXFGKFHBXOZPI-CTNGQTDRSA-N
XLogP2.32
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea?
The IUPAC name of 4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea (CID 166629711) is 4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea.
What is the SMILES notation for 4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea?
The canonical SMILES for 4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea is NC(=O)NCCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21.
What is the InChIKey of 4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea?
The InChIKey is RQXFGKFHBXOZPI-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H32N6O/c24-23(30)27-10-1-2-13-29(21-9-3-6-17-7-4-12-26-22(17)21)16-19-14-20-18(15-28-19)8-5-11-25-20/h4-5,7-8,11-12,19,21,28H,1-3,6,9-10,13-16H2,(H3,24,27,30)/t19-,21+/m1/s1.
What are the key properties of 4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea?
4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea has a molecular weight of 408.55 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylurea is sourced from PubChem (CID 166629711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).