1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea

C24H40N4O — CID 163577662

IUPAC1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea
SMILESCCN1CC2=CC=CC(C)C2C(C2CCNCC2)([C@H]2CCCC2NC(=O)NC)C1
InChIInChI=1S/C24H40N4O/c1-4-28-15-18-8-5-7-17(2)22(18)24(16-28,19-11-13-26-14-12-19)20-9-6-10-21(20)27-23(29)25-3/h5,7-8,17,19-22,26H,4,6,9-16H2,1-3H3,(H2,25,27,29)/t17?,20-,21?,22?,24?/m0/s1
InChIKeyGEWMWMDAVLDPOI-KPQOOCTHSA-N
MW400.61 g/mol
LogP3.15
Rot. Bonds4

About 1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea

1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea (PubChem CID 163577662) has the molecular formula C24H40N4O and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea.

Molecular Properties

Compound Name1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea
PubChem CID163577662
Molecular FormulaC24H40N4O
Molecular Weight400.61 g/mol
Exact Mass400.32
IUPAC Name1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea
SMILESCCN1CC2=CC=CC(C)C2C(C2CCNCC2)([C@H]2CCCC2NC(=O)NC)C1
InChIInChI=1S/C24H40N4O/c1-4-28-15-18-8-5-7-17(2)22(18)24(16-28,19-11-13-26-14-12-19)20-9-6-10-21(20)27-23(29)25-3/h5,7-8,17,19-22,26H,4,6,9-16H2,1-3H3,(H2,25,27,29)/t17?,20-,21?,22?,24?/m0/s1
InChIKeyGEWMWMDAVLDPOI-KPQOOCTHSA-N
XLogP3.15
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea?
The IUPAC name of 1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea (CID 163577662) is 1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea.
What is the SMILES notation for 1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea?
The canonical SMILES for 1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea is CCN1CC2=CC=CC(C)C2C(C2CCNCC2)([C@H]2CCCC2NC(=O)NC)C1.
What is the InChIKey of 1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea?
The InChIKey is GEWMWMDAVLDPOI-KPQOOCTHSA-N. The full InChI is InChI=1S/C24H40N4O/c1-4-28-15-18-8-5-7-17(2)22(18)24(16-28,19-11-13-26-14-12-19)20-9-6-10-21(20)27-23(29)25-3/h5,7-8,17,19-22,26H,4,6,9-16H2,1-3H3,(H2,25,27,29)/t17?,20-,21?,22?,24?/m0/s1.
What are the key properties of 1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea?
1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea has a molecular weight of 400.61 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2-ethyl-5-methyl-4-piperidin-4-yl-1,3,4a,5-tetrahydroisoquinolin-4-yl)cyclopentyl]-3-methylurea is sourced from PubChem (CID 163577662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).