[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate

C38H60N2O5 — CID 11714280

IUPAC[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(OC(=O)CCCN(C(C)C)C(C)C)cc(C(C)(C)CCCCC(=O)N3CCOCC3)cc1OC2(C)C
InChIInChI=1S/C38H60N2O5/c1-26(2)40(27(3)4)18-12-14-35(42)44-32-24-29(37(6,7)17-11-10-13-34(41)39-19-21-43-22-20-39)25-33-36(32)30-23-28(5)15-16-31(30)38(8,9)45-33/h15,24-27,30-31H,10-14,16-23H2,1-9H3/t30-,31-/m1/s1
InChIKeyOAFUHIZKKMQSAB-FIRIVFDPSA-N
MW624.91 g/mol
LogP7.80
Rot. Bonds13

About [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate

[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate (PubChem CID 11714280) has the molecular formula C38H60N2O5 and a molecular weight of 624.91 g/mol. Its IUPAC name is [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate.

Molecular Properties

Compound Name[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate
PubChem CID11714280
Molecular FormulaC38H60N2O5
Molecular Weight624.91 g/mol
Exact Mass624.45
IUPAC Name[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(OC(=O)CCCN(C(C)C)C(C)C)cc(C(C)(C)CCCCC(=O)N3CCOCC3)cc1OC2(C)C
InChIInChI=1S/C38H60N2O5/c1-26(2)40(27(3)4)18-12-14-35(42)44-32-24-29(37(6,7)17-11-10-13-34(41)39-19-21-43-22-20-39)25-33-36(32)30-23-28(5)15-16-31(30)38(8,9)45-33/h15,24-27,30-31H,10-14,16-23H2,1-9H3/t30-,31-/m1/s1
InChIKeyOAFUHIZKKMQSAB-FIRIVFDPSA-N
XLogP7.80
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.91
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate?
The IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate (CID 11714280) is [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate.
What is the SMILES notation for [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate?
The canonical SMILES for [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate is CC1=CC[C@@H]2[C@@H](C1)c1c(OC(=O)CCCN(C(C)C)C(C)C)cc(C(C)(C)CCCCC(=O)N3CCOCC3)cc1OC2(C)C.
What is the InChIKey of [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate?
The InChIKey is OAFUHIZKKMQSAB-FIRIVFDPSA-N. The full InChI is InChI=1S/C38H60N2O5/c1-26(2)40(27(3)4)18-12-14-35(42)44-32-24-29(37(6,7)17-11-10-13-34(41)39-19-21-43-22-20-39)25-33-36(32)30-23-28(5)15-16-31(30)38(8,9)45-33/h15,24-27,30-31H,10-14,16-23H2,1-9H3/t30-,31-/m1/s1.
What are the key properties of [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate?
[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate has a molecular weight of 624.91 g/mol, XLogP of 7.80, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-6,6,9-trimethyl-3-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-[di(propan-2-yl)amino]butanoate is sourced from PubChem (CID 11714280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).