2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid

C27H40N2O6 — CID 68673406

IUPAC2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid
SMILESCC(C)CN(Cc1ccc2c(c1)C(OC1CCCCO1)CCCC2)C(=O)C1CN(C(=O)O)CCO1
InChIInChI=1S/C27H40N2O6/c1-19(2)16-29(26(30)24-18-28(27(31)32)12-14-33-24)17-20-10-11-21-7-3-4-8-23(22(21)15-20)35-25-9-5-6-13-34-25/h10-11,15,19,23-25H,3-9,12-14,16-18H2,1-2H3,(H,31,32)
InChIKeyHDFAXHHVMCPDCB-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.36
Rot. Bonds7

About 2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid

2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid (PubChem CID 68673406) has the molecular formula C27H40N2O6 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid
PubChem CID68673406
Molecular FormulaC27H40N2O6
Molecular Weight488.63 g/mol
Exact Mass488.29
IUPAC Name2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid
SMILESCC(C)CN(Cc1ccc2c(c1)C(OC1CCCCO1)CCCC2)C(=O)C1CN(C(=O)O)CCO1
InChIInChI=1S/C27H40N2O6/c1-19(2)16-29(26(30)24-18-28(27(31)32)12-14-33-24)17-20-10-11-21-7-3-4-8-23(22(21)15-20)35-25-9-5-6-13-34-25/h10-11,15,19,23-25H,3-9,12-14,16-18H2,1-2H3,(H,31,32)
InChIKeyHDFAXHHVMCPDCB-UHFFFAOYSA-N
XLogP4.36
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid?
The IUPAC name of 2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid (CID 68673406) is 2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid is CC(C)CN(Cc1ccc2c(c1)C(OC1CCCCO1)CCCC2)C(=O)C1CN(C(=O)O)CCO1.
What is the InChIKey of 2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid?
The InChIKey is HDFAXHHVMCPDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O6/c1-19(2)16-29(26(30)24-18-28(27(31)32)12-14-33-24)17-20-10-11-21-7-3-4-8-23(22(21)15-20)35-25-9-5-6-13-34-25/h10-11,15,19,23-25H,3-9,12-14,16-18H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid?
2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid has a molecular weight of 488.63 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-[[5-(oxan-2-yloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methyl]carbamoyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 68673406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).