5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C18H29NO4 — CID 4252447

IUPAC5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CNCCCO)C3C3OC132
InChIInChI=1S/C18H29NO4/c1-11-5-3-6-17(2)9-13-14(15-18(11,17)23-15)12(16(21)22-13)10-19-7-4-8-20/h11-15,19-20H,3-10H2,1-2H3
InChIKeyJTRRPZVFSRBZIV-UHFFFAOYSA-N
MW323.43 g/mol
LogP1.48
Rot. Bonds5

About 5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 4252447) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID4252447
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CNCCCO)C3C3OC132
InChIInChI=1S/C18H29NO4/c1-11-5-3-6-17(2)9-13-14(15-18(11,17)23-15)12(16(21)22-13)10-19-7-4-8-20/h11-15,19-20H,3-10H2,1-2H3
InChIKeyJTRRPZVFSRBZIV-UHFFFAOYSA-N
XLogP1.48
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of 5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 4252447) is 5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for 5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for 5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is CC1CCCC2(C)CC3OC(=O)C(CNCCCO)C3C3OC132.
What is the InChIKey of 5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is JTRRPZVFSRBZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-11-5-3-6-17(2)9-13-14(15-18(11,17)23-15)12(16(21)22-13)10-19-7-4-8-20/h11-15,19-20H,3-10H2,1-2H3.
What are the key properties of 5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 323.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 4252447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).