(9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate

C26H39N3O5S — CID 144962240

IUPAC(9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate
SMILESCC(C)CN(CCCNC(=O)OC1CCOC2OCC1C2C)Sc1ccc(C2(C(N)=O)CC2)cc1
InChIInChI=1S/C26H39N3O5S/c1-17(2)15-29(35-20-7-5-19(6-8-20)26(10-11-26)24(27)30)13-4-12-28-25(31)34-22-9-14-32-23-18(3)21(22)16-33-23/h5-8,17-18,21-23H,4,9-16H2,1-3H3,(H2,27,30)(H,28,31)
InChIKeyMMULLLQYTLQJIZ-UHFFFAOYSA-N
MW505.68 g/mol
LogP3.68
Rot. Bonds11

About (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate

(9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate (PubChem CID 144962240) has the molecular formula C26H39N3O5S and a molecular weight of 505.68 g/mol. Its IUPAC name is (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate.

Molecular Properties

Compound Name(9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate
PubChem CID144962240
Molecular FormulaC26H39N3O5S
Molecular Weight505.68 g/mol
Exact Mass505.26
IUPAC Name(9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate
SMILESCC(C)CN(CCCNC(=O)OC1CCOC2OCC1C2C)Sc1ccc(C2(C(N)=O)CC2)cc1
InChIInChI=1S/C26H39N3O5S/c1-17(2)15-29(35-20-7-5-19(6-8-20)26(10-11-26)24(27)30)13-4-12-28-25(31)34-22-9-14-32-23-18(3)21(22)16-33-23/h5-8,17-18,21-23H,4,9-16H2,1-3H3,(H2,27,30)(H,28,31)
InChIKeyMMULLLQYTLQJIZ-UHFFFAOYSA-N
XLogP3.68
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate?
The IUPAC name of (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate (CID 144962240) is (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate.
What is the SMILES notation for (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate?
The canonical SMILES for (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate is CC(C)CN(CCCNC(=O)OC1CCOC2OCC1C2C)Sc1ccc(C2(C(N)=O)CC2)cc1.
What is the InChIKey of (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate?
The InChIKey is MMULLLQYTLQJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5S/c1-17(2)15-29(35-20-7-5-19(6-8-20)26(10-11-26)24(27)30)13-4-12-28-25(31)34-22-9-14-32-23-18(3)21(22)16-33-23/h5-8,17-18,21-23H,4,9-16H2,1-3H3,(H2,27,30)(H,28,31).
What are the key properties of (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate?
(9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate has a molecular weight of 505.68 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-2,8-dioxabicyclo[4.2.1]nonan-5-yl) N-[3-[[4-(1-carbamoylcyclopropyl)phenyl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate is sourced from PubChem (CID 144962240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).