1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea

C25H31ClN4O — CID 169317883

IUPAC1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea
SMILESO=C(NCc1ccc(Cl)cc1)NC1CC2(CC(CN3CCC[C@@H]3c3cccnc3)C2)C1
InChIInChI=1S/C25H31ClN4O/c26-21-7-5-18(6-8-21)15-28-24(31)29-22-13-25(14-22)11-19(12-25)17-30-10-2-4-23(30)20-3-1-9-27-16-20/h1,3,5-9,16,19,22-23H,2,4,10-15,17H2,(H2,28,29,31)/t19?,22?,23-,25?/m1/s1
InChIKeyULBHMYKGBTZDTB-NUHYXIDUSA-N
MW439.00 g/mol
LogP4.93
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea

1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea (PubChem CID 169317883) has the molecular formula C25H31ClN4O and a molecular weight of 439.00 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea
PubChem CID169317883
Molecular FormulaC25H31ClN4O
Molecular Weight439.00 g/mol
Exact Mass438.22
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea
SMILESO=C(NCc1ccc(Cl)cc1)NC1CC2(CC(CN3CCC[C@@H]3c3cccnc3)C2)C1
InChIInChI=1S/C25H31ClN4O/c26-21-7-5-18(6-8-21)15-28-24(31)29-22-13-25(14-22)11-19(12-25)17-30-10-2-4-23(30)20-3-1-9-27-16-20/h1,3,5-9,16,19,22-23H,2,4,10-15,17H2,(H2,28,29,31)/t19?,22?,23-,25?/m1/s1
InChIKeyULBHMYKGBTZDTB-NUHYXIDUSA-N
XLogP4.93
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid
CID 170319732
2-(4-chlorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone
CID 110871568
1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea
CID 170378931
1-[(4-chlorophenyl)methyl]-3-(4-pyridin-3-yloxycyclohexyl)urea
CID 166834962
1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea
CID 166834833
1-[(4-chlorophenyl)methyl]-3-piperidin-3-ylurea
CID 117235602
1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol
CID 67495346
N-cycloheptyl-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propanamide
CID 95121735
[4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 43578920
tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166834913
2,3-dihydroxybutanedioic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 6708476
3-(1-methylpyrrolidin-2-yl)pyridine;oxalic acid
CID 159143425

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea (CID 169317883) is 1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea is O=C(NCc1ccc(Cl)cc1)NC1CC2(CC(CN3CCC[C@@H]3c3cccnc3)C2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea?
The InChIKey is ULBHMYKGBTZDTB-NUHYXIDUSA-N. The full InChI is InChI=1S/C25H31ClN4O/c26-21-7-5-18(6-8-21)15-28-24(31)29-22-13-25(14-22)11-19(12-25)17-30-10-2-4-23(30)20-3-1-9-27-16-20/h1,3,5-9,16,19,22-23H,2,4,10-15,17H2,(H2,28,29,31)/t19?,22?,23-,25?/m1/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea?
1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea has a molecular weight of 439.00 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea is sourced from PubChem (CID 169317883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).