1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride

C32H51Cl2N5O3 — CID 11606967

IUPAC1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride
SMILESCCN(CC)C(=O)N(C1CCCCC1)C1CC2CCC(C1)N2C(=O)[C@@H](Cc1ccc(Cl)cc1)NC[C@H]1C[C@H](O)CN1.Cl
InChIInChI=1S/C32H50ClN5O3.ClH/c1-3-36(4-2)32(41)38(25-8-6-5-7-9-25)28-18-26-14-15-27(19-28)37(26)31(40)30(16-22-10-12-23(33)13-11-22)35-20-24-17-29(39)21-34-24;/h10-13,24-30,34-35,39H,3-9,14-21H2,1-2H3;1H/t24-,26?,27?,28?,29+,30-;/m1./s1
InChIKeyIYISPLWVWOCFBN-LXOVTQSOSA-N
MW624.70 g/mol
LogP4.60
Rot. Bonds10

About 1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride

1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride (PubChem CID 11606967) has the molecular formula C32H51Cl2N5O3 and a molecular weight of 624.70 g/mol. Its IUPAC name is 1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride.

Molecular Properties

Compound Name1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride
PubChem CID11606967
Molecular FormulaC32H51Cl2N5O3
Molecular Weight624.70 g/mol
Exact Mass623.34
IUPAC Name1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride
SMILESCCN(CC)C(=O)N(C1CCCCC1)C1CC2CCC(C1)N2C(=O)[C@@H](Cc1ccc(Cl)cc1)NC[C@H]1C[C@H](O)CN1.Cl
InChIInChI=1S/C32H50ClN5O3.ClH/c1-3-36(4-2)32(41)38(25-8-6-5-7-9-25)28-18-26-14-15-27(19-28)37(26)31(40)30(16-22-10-12-23(33)13-11-22)35-20-24-17-29(39)21-34-24;/h10-13,24-30,34-35,39H,3-9,14-21H2,1-2H3;1H/t24-,26?,27?,28?,29+,30-;/m1./s1
InChIKeyIYISPLWVWOCFBN-LXOVTQSOSA-N
XLogP4.60
TPSA88.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.70
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride?
The IUPAC name of 1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride (CID 11606967) is 1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride.
What is the SMILES notation for 1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride?
The canonical SMILES for 1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride is CCN(CC)C(=O)N(C1CCCCC1)C1CC2CCC(C1)N2C(=O)[C@@H](Cc1ccc(Cl)cc1)NC[C@H]1C[C@H](O)CN1.Cl.
What is the InChIKey of 1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride?
The InChIKey is IYISPLWVWOCFBN-LXOVTQSOSA-N. The full InChI is InChI=1S/C32H50ClN5O3.ClH/c1-3-36(4-2)32(41)38(25-8-6-5-7-9-25)28-18-26-14-15-27(19-28)37(26)31(40)30(16-22-10-12-23(33)13-11-22)35-20-24-17-29(39)21-34-24;/h10-13,24-30,34-35,39H,3-9,14-21H2,1-2H3;1H/t24-,26?,27?,28?,29+,30-;/m1./s1.
What are the key properties of 1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride?
1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride has a molecular weight of 624.70 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride is sourced from PubChem (CID 11606967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).