3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C28H30N4O3 — CID 46889344

IUPAC3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CCCO)c13)CNC2=O
InChIInChI=1S/C28H30N4O3/c1-31-15-20-21(30-31)8-7-17-24(20)26-19(14-29-28(26)34)25-18-13-16(23-5-2-3-12-35-23)6-9-22(18)32(27(17)25)10-4-11-33/h6,9,13,15,23,33H,2-5,7-8,10-12,14H2,1H3,(H,29,34)
InChIKeyPMUHQDLLPQQYNK-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.16
Rot. Bonds4

About 3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 46889344) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID46889344
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CCCO)c13)CNC2=O
InChIInChI=1S/C28H30N4O3/c1-31-15-20-21(30-31)8-7-17-24(20)26-19(14-29-28(26)34)25-18-13-16(23-5-2-3-12-35-23)6-9-22(18)32(27(17)25)10-4-11-33/h6,9,13,15,23,33H,2-5,7-8,10-12,14H2,1H3,(H,29,34)
InChIKeyPMUHQDLLPQQYNK-UHFFFAOYSA-N
XLogP4.16
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-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 3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 46889344) is 3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CCCO)c13)CNC2=O.
What is the InChIKey of 3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is PMUHQDLLPQQYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-31-15-20-21(30-31)8-7-17-24(20)26-19(14-29-28(26)34)25-18-13-16(23-5-2-3-12-35-23)6-9-22(18)32(27(17)25)10-4-11-33/h6,9,13,15,23,33H,2-5,7-8,10-12,14H2,1H3,(H,29,34).
What are the key properties of 3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 470.57 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 46889344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).