1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea

C16H26N4O — CID 143260256

IUPAC1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea
SMILESCN1CC[C@@H](NC(=O)NCC2=C3CCCCC3NC=C2)C1
InChIInChI=1S/C16H26N4O/c1-20-9-7-13(11-20)19-16(21)18-10-12-6-8-17-15-5-3-2-4-14(12)15/h6,8,13,15,17H,2-5,7,9-11H2,1H3,(H2,18,19,21)/t13-,15?/m1/s1
InChIKeyWJWVVJFTCXDTRE-AFYYWNPRSA-N
MW290.41 g/mol
LogP1.35
Rot. Bonds3

About 1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea

1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea (PubChem CID 143260256) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea
PubChem CID143260256
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea
SMILESCN1CC[C@@H](NC(=O)NCC2=C3CCCCC3NC=C2)C1
InChIInChI=1S/C16H26N4O/c1-20-9-7-13(11-20)19-16(21)18-10-12-6-8-17-15-5-3-2-4-14(12)15/h6,8,13,15,17H,2-5,7,9-11H2,1H3,(H2,18,19,21)/t13-,15?/m1/s1
InChIKeyWJWVVJFTCXDTRE-AFYYWNPRSA-N
XLogP1.35
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea?
The IUPAC name of 1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea (CID 143260256) is 1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea is CN1CC[C@@H](NC(=O)NCC2=C3CCCCC3NC=C2)C1.
What is the InChIKey of 1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea?
The InChIKey is WJWVVJFTCXDTRE-AFYYWNPRSA-N. The full InChI is InChI=1S/C16H26N4O/c1-20-9-7-13(11-20)19-16(21)18-10-12-6-8-17-15-5-3-2-4-14(12)15/h6,8,13,15,17H,2-5,7,9-11H2,1H3,(H2,18,19,21)/t13-,15?/m1/s1.
What are the key properties of 1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea?
1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea has a molecular weight of 290.41 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5,6,7,8,8a-hexahydroquinolin-4-ylmethyl)-3-[(3R)-1-methylpyrrolidin-3-yl]urea is sourced from PubChem (CID 143260256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).