3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one

C26H33N5O — CID 166809491

IUPAC3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one
SMILESCCCC(CCC)NCCC(=O)N1Cc2ccccc2-c2c(nnn2C)-c2ccccc21
InChIInChI=1S/C26H33N5O/c1-4-10-20(11-5-2)27-17-16-24(32)31-18-19-12-6-7-13-21(19)26-25(28-29-30(26)3)22-14-8-9-15-23(22)31/h6-9,12-15,20,27H,4-5,10-11,16-18H2,1-3H3
InChIKeyKKZDLWHIAFQBGR-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.94
Rot. Bonds8

About 3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one

3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one (PubChem CID 166809491) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one.

Molecular Properties

Compound Name3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one
PubChem CID166809491
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one
SMILESCCCC(CCC)NCCC(=O)N1Cc2ccccc2-c2c(nnn2C)-c2ccccc21
InChIInChI=1S/C26H33N5O/c1-4-10-20(11-5-2)27-17-16-24(32)31-18-19-12-6-7-13-21(19)26-25(28-29-30(26)3)22-14-8-9-15-23(22)31/h6-9,12-15,20,27H,4-5,10-11,16-18H2,1-3H3
InChIKeyKKZDLWHIAFQBGR-UHFFFAOYSA-N
XLogP4.94
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one with MolForge

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Related Compounds

1-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-(methylamino)propan-1-one
CID 166809472
4-methyl-N-[3-oxo-3-[3-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]propyl]pentanamide
CID 177341730
5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione
CID 158538999
N-[3-[5-[2-(3-methylbutoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-propoxypropanamide
CID 129140705
N-methyl-4-[13-(6-oxooctanoyl)-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]butanamide
CID 158989569
2,2,3,5-tetramethyl-1-(3-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-13-yl)hexane-1,4-dione
CID 166809640
[2-hydroxy-3-[3-[[6-(3-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-13-yl)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid
CID 174195054
6-[[3-[5-(5-carboxypentyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-oxohexanoic acid
CID 166730805
2-methyl-N-[3-[3-[2-(6-methyl-4-oxoheptoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;2-methyl-N-[3-[5-[2-(6-methyl-4-oxoheptoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide
CID 157162782
4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide
CID 160616157
4-ethoxy-4-methyl-N-[3-[5-(3-methyl-2-oxobutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]pentanamide
CID 166654073
N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane
CID 170722915

Frequently Asked Questions

What is the IUPAC name of 3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one?
The IUPAC name of 3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one (CID 166809491) is 3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one.
What is the SMILES notation for 3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one?
The canonical SMILES for 3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one is CCCC(CCC)NCCC(=O)N1Cc2ccccc2-c2c(nnn2C)-c2ccccc21.
What is the InChIKey of 3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one?
The InChIKey is KKZDLWHIAFQBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-4-10-20(11-5-2)27-17-16-24(32)31-18-19-12-6-7-13-21(19)26-25(28-29-30(26)3)22-14-8-9-15-23(22)31/h6-9,12-15,20,27H,4-5,10-11,16-18H2,1-3H3.
What are the key properties of 3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one?
3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one has a molecular weight of 431.58 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptan-4-ylamino)-1-(3-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-13-yl)propan-1-one is sourced from PubChem (CID 166809491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).