5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde

C20H26N2O2 — CID 92844053

IUPAC5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde
SMILESCc1c(C=O)[nH]c([C@@H]2CCC[C@@H](c3[nH]c(C=O)c(C)c3C)C2)c1C
InChIInChI=1S/C20H26N2O2/c1-11-13(3)19(21-17(11)9-23)15-6-5-7-16(8-15)20-14(4)12(2)18(10-24)22-20/h9-10,15-16,21-22H,5-8H2,1-4H3/t15-,16-/m1/s1
InChIKeyKDNCCTGOYLFGDC-HZPDHXFCSA-N
MW326.44 g/mol
LogP4.64
Rot. Bonds4

About 5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde

5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde (PubChem CID 92844053) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde
PubChem CID92844053
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde
SMILESCc1c(C=O)[nH]c([C@@H]2CCC[C@@H](c3[nH]c(C=O)c(C)c3C)C2)c1C
InChIInChI=1S/C20H26N2O2/c1-11-13(3)19(21-17(11)9-23)15-6-5-7-16(8-15)20-14(4)12(2)18(10-24)22-20/h9-10,15-16,21-22H,5-8H2,1-4H3/t15-,16-/m1/s1
InChIKeyKDNCCTGOYLFGDC-HZPDHXFCSA-N
XLogP4.64
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde (CID 92844053) is 5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde is Cc1c(C=O)[nH]c([C@@H]2CCC[C@@H](c3[nH]c(C=O)c(C)c3C)C2)c1C.
What is the InChIKey of 5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is KDNCCTGOYLFGDC-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-11-13(3)19(21-17(11)9-23)15-6-5-7-16(8-15)20-14(4)12(2)18(10-24)22-20/h9-10,15-16,21-22H,5-8H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of 5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 326.44 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,3R)-3-(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)cyclohexyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 92844053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).