19-methyl-3-(3-methylbutyl)-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

C30H34N4O2 — CID 46889912

IUPAC19-methyl-3-(3-methylbutyl)-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
SMILESCC(C)CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C30H34N4O2/c1-17(2)11-12-34-24-10-7-18(25-6-4-5-13-36-25)14-20(24)27-21-15-31-30(35)28(21)26-19(29(27)34)8-9-23-22(26)16-33(3)32-23/h7,10,14,16-17,25H,4-6,8-9,11-13,15H2,1-3H3,(H,31,35)
InChIKeySOUHFBZAPCCBDY-UHFFFAOYSA-N
MW482.63 g/mol
LogP5.82
Rot. Bonds4

About 19-methyl-3-(3-methylbutyl)-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

19-methyl-3-(3-methylbutyl)-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 46889912) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 19-methyl-3-(3-methylbutyl)-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 Name19-methyl-3-(3-methylbutyl)-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 CID46889912
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC Name19-methyl-3-(3-methylbutyl)-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
SMILESCC(C)CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C30H34N4O2/c1-17(2)11-12-34-24-10-7-18(25-6-4-5-13-36-25)14-20(24)27-21-15-31-30(35)28(21)26-19(29(27)34)8-9-23-22(26)16-33(3)32-23/h7,10,14,16-17,25H,4-6,8-9,11-13,15H2,1-3H3,(H,31,35)
InChIKeySOUHFBZAPCCBDY-UHFFFAOYSA-N
XLogP5.82
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 19-methyl-3-(3-methylbutyl)-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

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-3-(3-methylbutyl)-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 19-methyl-3-(3-methylbutyl)-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 46889912) is 19-methyl-3-(3-methylbutyl)-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 19-methyl-3-(3-methylbutyl)-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 19-methyl-3-(3-methylbutyl)-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 CC(C)CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 19-methyl-3-(3-methylbutyl)-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 SOUHFBZAPCCBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-17(2)11-12-34-24-10-7-18(25-6-4-5-13-36-25)14-20(24)27-21-15-31-30(35)28(21)26-19(29(27)34)8-9-23-22(26)16-33(3)32-23/h7,10,14,16-17,25H,4-6,8-9,11-13,15H2,1-3H3,(H,31,35).
What are the key properties of 19-methyl-3-(3-methylbutyl)-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?
19-methyl-3-(3-methylbutyl)-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 482.63 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-3-(3-methylbutyl)-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 46889912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).