[4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone

C27H40N2O2 — CID 24965001

IUPAC[4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
SMILESCC(C)N(CCc1ccc(C2C=CC3CN(C(=O)C4CCOCC4)CC32)cc1)C(C)C
InChIInChI=1S/C27H40N2O2/c1-19(2)29(20(3)4)14-11-21-5-7-22(8-6-21)25-10-9-24-17-28(18-26(24)25)27(30)23-12-15-31-16-13-23/h5-10,19-20,23-26H,11-18H2,1-4H3
InChIKeySSMWANDJMHKBNI-UHFFFAOYSA-N
MW424.63 g/mol
LogP4.50
Rot. Bonds7

About [4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone

[4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone (PubChem CID 24965001) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is [4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
PubChem CID24965001
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name[4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
SMILESCC(C)N(CCc1ccc(C2C=CC3CN(C(=O)C4CCOCC4)CC32)cc1)C(C)C
InChIInChI=1S/C27H40N2O2/c1-19(2)29(20(3)4)14-11-21-5-7-22(8-6-21)25-10-9-24-17-28(18-26(24)25)27(30)23-12-15-31-16-13-23/h5-10,19-20,23-26H,11-18H2,1-4H3
InChIKeySSMWANDJMHKBNI-UHFFFAOYSA-N
XLogP4.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone (CID 24965001) is [4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone is CC(C)N(CCc1ccc(C2C=CC3CN(C(=O)C4CCOCC4)CC32)cc1)C(C)C.
What is the InChIKey of [4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
The InChIKey is SSMWANDJMHKBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-19(2)29(20(3)4)14-11-21-5-7-22(8-6-21)25-10-9-24-17-28(18-26(24)25)27(30)23-12-15-31-16-13-23/h5-10,19-20,23-26H,11-18H2,1-4H3.
What are the key properties of [4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
[4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone has a molecular weight of 424.63 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 24965001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).