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

C23H27N5O — CID 166809472

IUPAC1-(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
SMILESCCC(C)n1nnc2c1-c1ccccc1N(C(=O)CCNC)Cc1ccccc1-2
InChIInChI=1S/C23H27N5O/c1-4-16(2)28-23-19-11-7-8-12-20(19)27(21(29)13-14-24-3)15-17-9-5-6-10-18(17)22(23)25-26-28/h5-12,16,24H,4,13-15H2,1-3H3
InChIKeyCCBMGXUQUOFRKY-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.04
Rot. Bonds5

About 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

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 (PubChem CID 166809472) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID166809472
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name1-(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
SMILESCCC(C)n1nnc2c1-c1ccccc1N(C(=O)CCNC)Cc1ccccc1-2
InChIInChI=1S/C23H27N5O/c1-4-16(2)28-23-19-11-7-8-12-20(19)27(21(29)13-14-24-3)15-17-9-5-6-10-18(17)22(23)25-26-28/h5-12,16,24H,4,13-15H2,1-3H3
InChIKeyCCBMGXUQUOFRKY-UHFFFAOYSA-N
XLogP4.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-(5-propan-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)ethanone
CID 155178454
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
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
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
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
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
4-[5-[1-hydroxy-2-(4-methylpentoxy)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]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide
CID 158153002
methyl 5-(5-benzyl-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)-5-oxopentanoate
CID 102135566
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-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-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanal
CID 176696081
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)n1nnc2c1-c1ccccc1N(C(=O)CCNC)Cc1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is CCBMGXUQUOFRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-4-16(2)28-23-19-11-7-8-12-20(19)27(21(29)13-14-24-3)15-17-9-5-6-10-18(17)22(23)25-26-28/h5-12,16,24H,4,13-15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 389.50 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166809472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).