(11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate

C26H36N2O3 — CID 72614977

IUPAC(11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC1=CCC(C(C)C)C2CC(C=O)CC=CCC(OC(=O)C=Cc3cn(C)cn3)CC12
InChIInChI=1S/C26H36N2O3/c1-18(2)23-11-9-19(3)24-14-22(8-6-5-7-20(16-29)13-25(23)24)31-26(30)12-10-21-15-28(4)17-27-21/h5-6,9-10,12,15-18,20,22-25H,7-8,11,13-14H2,1-4H3
InChIKeyIQKUPGOLFWDYLS-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.14
Rot. Bonds5

About (11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate

(11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 72614977) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is (11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID72614977
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name(11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC1=CCC(C(C)C)C2CC(C=O)CC=CCC(OC(=O)C=Cc3cn(C)cn3)CC12
InChIInChI=1S/C26H36N2O3/c1-18(2)23-11-9-19(3)24-14-22(8-6-5-7-20(16-29)13-25(23)24)31-26(30)12-10-21-15-28(4)17-27-21/h5-6,9-10,12,15-18,20,22-25H,7-8,11,13-14H2,1-4H3
InChIKeyIQKUPGOLFWDYLS-UHFFFAOYSA-N
XLogP5.14
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of (11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate (CID 72614977) is (11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for (11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for (11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate is CC1=CCC(C(C)C)C2CC(C=O)CC=CCC(OC(=O)C=Cc3cn(C)cn3)CC12.
What is the InChIKey of (11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is IQKUPGOLFWDYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-18(2)23-11-9-19(3)24-14-22(8-6-5-7-20(16-29)13-25(23)24)31-26(30)12-10-21-15-28(4)17-27-21/h5-6,9-10,12,15-18,20,22-25H,7-8,11,13-14H2,1-4H3.
What are the key properties of (11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate?
(11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 424.59 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 72614977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).