methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate

C18H30N4O9 — CID 102482945

IUPACmethyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate
SMILESCOC(=O)CCC12CN3CC(CCC(=O)OC)(N1O)N(O)C(CCC(=O)OC)(C3)N2O
InChIInChI=1S/C18H30N4O9/c1-29-13(23)4-7-16-10-19-11-17(20(16)26,8-5-14(24)30-2)22(28)18(12-19,21(16)27)9-6-15(25)31-3/h26-28H,4-12H2,1-3H3
InChIKeyHLQCVKAPTVVHCM-UHFFFAOYSA-N
MW446.46 g/mol
LogP-0.65
Rot. Bonds9

About methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate

methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate (PubChem CID 102482945) has the molecular formula C18H30N4O9 and a molecular weight of 446.46 g/mol. Its IUPAC name is methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate
PubChem CID102482945
Molecular FormulaC18H30N4O9
Molecular Weight446.46 g/mol
Exact Mass446.20
IUPAC Namemethyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate
SMILESCOC(=O)CCC12CN3CC(CCC(=O)OC)(N1O)N(O)C(CCC(=O)OC)(C3)N2O
InChIInChI=1S/C18H30N4O9/c1-29-13(23)4-7-16-10-19-11-17(20(16)26,8-5-14(24)30-2)22(28)18(12-19,21(16)27)9-6-15(25)31-3/h26-28H,4-12H2,1-3H3
InChIKeyHLQCVKAPTVVHCM-UHFFFAOYSA-N
XLogP-0.65
TPSA152.55 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate
CID 122375592
methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate
CID 87946009
methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate
CID 11008390
methyl 3-[1-(1-aminocyclopropyl)cyclobutyl]propanoate
CID 166774672
methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate
CID 175254872
(3R)-3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylic acid
CID 70362772
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
methyl 3-[(3S,6S)-1,3,6-trimethyl-4-oxopiperidin-3-yl]propanoate
CID 6358680
dimethyl hexanedioate;stannane
CID 173290076
dimethyl pentanedioate;hydrochloride
CID 175168861
methyl 3-[(3R,6R)-1,3,6-trimethyl-4-oxopiperidin-3-yl]propanoate
CID 2058555

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate?
The IUPAC name of methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate (CID 102482945) is methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate.
What is the SMILES notation for methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate?
The canonical SMILES for methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate is COC(=O)CCC12CN3CC(CCC(=O)OC)(N1O)N(O)C(CCC(=O)OC)(C3)N2O.
What is the InChIKey of methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate?
The InChIKey is HLQCVKAPTVVHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O9/c1-29-13(23)4-7-16-10-19-11-17(20(16)26,8-5-14(24)30-2)22(28)18(12-19,21(16)27)9-6-15(25)31-3/h26-28H,4-12H2,1-3H3.
What are the key properties of methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate?
methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate has a molecular weight of 446.46 g/mol, XLogP of -0.65, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate is sourced from PubChem (CID 102482945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).