[2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone

C25H36N2O3 — CID 144954324

IUPAC[2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone
SMILESC[C@@H](O)C1CCCN1C(=O)C1CC=C(c2ccc(OCC3CCNCC3)cc2)CC1
InChIInChI=1S/C25H36N2O3/c1-18(28)24-3-2-16-27(24)25(29)22-6-4-20(5-7-22)21-8-10-23(11-9-21)30-17-19-12-14-26-15-13-19/h4,8-11,18-19,22,24,26,28H,2-3,5-7,12-17H2,1H3/t18-,22?,24?/m1/s1
InChIKeyPAAUNIMSNVDNIW-UHFFSCBYSA-N
MW412.57 g/mol
LogP3.62
Rot. Bonds6

About [2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone

[2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone (PubChem CID 144954324) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is [2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone.

Molecular Properties

Compound Name[2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone
PubChem CID144954324
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name[2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone
SMILESC[C@@H](O)C1CCCN1C(=O)C1CC=C(c2ccc(OCC3CCNCC3)cc2)CC1
InChIInChI=1S/C25H36N2O3/c1-18(28)24-3-2-16-27(24)25(29)22-6-4-20(5-7-22)21-8-10-23(11-9-21)30-17-19-12-14-26-15-13-19/h4,8-11,18-19,22,24,26,28H,2-3,5-7,12-17H2,1H3/t18-,22?,24?/m1/s1
InChIKeyPAAUNIMSNVDNIW-UHFFSCBYSA-N
XLogP3.62
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone?
The IUPAC name of [2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone (CID 144954324) is [2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone.
What is the SMILES notation for [2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone?
The canonical SMILES for [2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone is C[C@@H](O)C1CCCN1C(=O)C1CC=C(c2ccc(OCC3CCNCC3)cc2)CC1.
What is the InChIKey of [2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone?
The InChIKey is PAAUNIMSNVDNIW-UHFFSCBYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-18(28)24-3-2-16-27(24)25(29)22-6-4-20(5-7-22)21-8-10-23(11-9-21)30-17-19-12-14-26-15-13-19/h4,8-11,18-19,22,24,26,28H,2-3,5-7,12-17H2,1H3/t18-,22?,24?/m1/s1.
What are the key properties of [2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone?
[2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone has a molecular weight of 412.57 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 144954324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).