5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide

C24H29N5O — CID 156682114

IUPAC5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide
SMILESCC(C)NC(=O)CCCCn1nnc2c1-c1ccccc1CN(C)c1ccccc1-2
InChIInChI=1S/C24H29N5O/c1-17(2)25-22(30)14-8-9-15-29-24-19-11-5-4-10-18(19)16-28(3)21-13-7-6-12-20(21)23(24)26-27-29/h4-7,10-13,17H,8-9,14-16H2,1-3H3,(H,25,30)
InChIKeyDKTVPXFRJYZDJF-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.26
Rot. Bonds6

About 5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide

5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide (PubChem CID 156682114) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide.

Molecular Properties

Compound Name5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide
PubChem CID156682114
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide
SMILESCC(C)NC(=O)CCCCn1nnc2c1-c1ccccc1CN(C)c1ccccc1-2
InChIInChI=1S/C24H29N5O/c1-17(2)25-22(30)14-8-9-15-29-24-19-11-5-4-10-18(19)16-28(3)21-13-7-6-12-20(21)23(24)26-27-29/h4-7,10-13,17H,8-9,14-16H2,1-3H3,(H,25,30)
InChIKeyDKTVPXFRJYZDJF-UHFFFAOYSA-N
XLogP4.26
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide?
The IUPAC name of 5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide (CID 156682114) is 5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide.
What is the SMILES notation for 5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide?
The canonical SMILES for 5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide is CC(C)NC(=O)CCCCn1nnc2c1-c1ccccc1CN(C)c1ccccc1-2.
What is the InChIKey of 5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide?
The InChIKey is DKTVPXFRJYZDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-17(2)25-22(30)14-8-9-15-29-24-19-11-5-4-10-18(19)16-28(3)21-13-7-6-12-20(21)23(24)26-27-29/h4-7,10-13,17H,8-9,14-16H2,1-3H3,(H,25,30).
What are the key properties of 5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide?
5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide has a molecular weight of 403.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide is sourced from PubChem (CID 156682114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).