1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol

C27H34ClN3O2 — CID 59296371

IUPAC1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol
SMILES[C-]#[N+]c1ccc(N2CCC(O)(CCOc3ccc(CN4CCCC4C)cc3C)CC2)cc1Cl
InChIInChI=1S/C27H34ClN3O2/c1-20-17-22(19-31-13-4-5-21(31)2)6-9-26(20)33-16-12-27(32)10-14-30(15-11-27)23-7-8-25(29-3)24(28)18-23/h6-9,17-18,21,32H,4-5,10-16,19H2,1-2H3
InChIKeyGUKPWVOWNDAAHJ-UHFFFAOYSA-N
MW468.04 g/mol
LogP5.98
Rot. Bonds7

About 1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol

1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol (PubChem CID 59296371) has the molecular formula C27H34ClN3O2 and a molecular weight of 468.04 g/mol. Its IUPAC name is 1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol
PubChem CID59296371
Molecular FormulaC27H34ClN3O2
Molecular Weight468.04 g/mol
Exact Mass467.23
IUPAC Name1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol
SMILES[C-]#[N+]c1ccc(N2CCC(O)(CCOc3ccc(CN4CCCC4C)cc3C)CC2)cc1Cl
InChIInChI=1S/C27H34ClN3O2/c1-20-17-22(19-31-13-4-5-21(31)2)6-9-26(20)33-16-12-27(32)10-14-30(15-11-27)23-7-8-25(29-3)24(28)18-23/h6-9,17-18,21,32H,4-5,10-16,19H2,1-2H3
InChIKeyGUKPWVOWNDAAHJ-UHFFFAOYSA-N
XLogP5.98
TPSA40.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.04
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-isocyanophenyl)-4-[2-[4-(1-pyrrolidin-1-ylpropyl)phenoxy]ethyl]piperidin-4-ol
CID 59477169
(3R)-1-[(3-methyl-4-propoxyphenyl)methyl]piperidin-3-ol
CID 167875684
1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-2-ol
CID 123223868
2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]pyridine
CID 62471451
2-methoxy-5-[(2-methylazepan-1-yl)methyl]phenol
CID 82980366
5-[2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-3-methylpyridin-2-amine
CID 134202982
1-[(3,5-dichlorophenyl)methyl]-2-methylpyrrolidine
CID 23566973
1-[(4-iodophenyl)methyl]-2-methylpiperidine
CID 65477935
2-ethoxy-4-[[(2R)-2-methylpiperidin-1-yl]methyl]phenol
CID 783162
N-(2-methoxyethyl)-2-methyl-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]benzamide
CID 90291509
4-[2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol
CID 141163536
4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol
CID 97294059

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol?
The IUPAC name of 1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol (CID 59296371) is 1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol.
What is the SMILES notation for 1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol?
The canonical SMILES for 1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol is [C-]#[N+]c1ccc(N2CCC(O)(CCOc3ccc(CN4CCCC4C)cc3C)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol?
The InChIKey is GUKPWVOWNDAAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O2/c1-20-17-22(19-31-13-4-5-21(31)2)6-9-26(20)33-16-12-27(32)10-14-30(15-11-27)23-7-8-25(29-3)24(28)18-23/h6-9,17-18,21,32H,4-5,10-16,19H2,1-2H3.
What are the key properties of 1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol?
1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol has a molecular weight of 468.04 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-isocyanophenyl)-4-[2-[2-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]phenoxy]ethyl]piperidin-4-ol is sourced from PubChem (CID 59296371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).