1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one

C29H38N4O — CID 130227308

IUPAC1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one
SMILESCCC(C)CC(=O)N1Cc2ccccc2C2C(N=NN2CC2CCCCCC2)c2ccccc21
InChIInChI=1S/C29H38N4O/c1-3-21(2)18-27(34)32-20-23-14-8-9-15-24(23)29-28(25-16-10-11-17-26(25)32)30-31-33(29)19-22-12-6-4-5-7-13-22/h8-11,14-17,21-22,28-29H,3-7,12-13,18-20H2,1-2H3
InChIKeyZKLMJRSIZJIYBV-UHFFFAOYSA-N
MW458.65 g/mol
LogP7.41
Rot. Bonds5

About 1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one

1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one (PubChem CID 130227308) has the molecular formula C29H38N4O and a molecular weight of 458.65 g/mol. Its IUPAC name is 1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one
PubChem CID130227308
Molecular FormulaC29H38N4O
Molecular Weight458.65 g/mol
Exact Mass458.30
IUPAC Name1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one
SMILESCCC(C)CC(=O)N1Cc2ccccc2C2C(N=NN2CC2CCCCCC2)c2ccccc21
InChIInChI=1S/C29H38N4O/c1-3-21(2)18-27(34)32-20-23-14-8-9-15-24(23)29-28(25-16-10-11-17-26(25)32)30-31-33(29)19-22-12-6-4-5-7-13-22/h8-11,14-17,21-22,28-29H,3-7,12-13,18-20H2,1-2H3
InChIKeyZKLMJRSIZJIYBV-UHFFFAOYSA-N
XLogP7.41
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one with MolForge

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Related Compounds

1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone
CID 123352903
1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one
CID 114873303
13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene
CID 167077812
ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione
CID 176682026
1-[10-(cyclohexanecarbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133066044
3-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 144973530
1-[11-[3-(dimethylamino)propyl]-6,11-dihydrobenzo[c][1]benzazepin-5-yl]ethanone
CID 3052831
1-(6-amino-3,4-dihydro-2H-quinolin-1-yl)-3-methylpentan-1-one
CID 114873454
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione
CID 146522722
3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 133068336
(1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652622
2-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260619

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one?
The IUPAC name of 1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one (CID 130227308) is 1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one.
What is the SMILES notation for 1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one?
The canonical SMILES for 1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one is CCC(C)CC(=O)N1Cc2ccccc2C2C(N=NN2CC2CCCCCC2)c2ccccc21.
What is the InChIKey of 1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one?
The InChIKey is ZKLMJRSIZJIYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O/c1-3-21(2)18-27(34)32-20-23-14-8-9-15-24(23)29-28(25-16-10-11-17-26(25)32)30-31-33(29)19-22-12-6-4-5-7-13-22/h8-11,14-17,21-22,28-29H,3-7,12-13,18-20H2,1-2H3.
What are the key properties of 1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one?
1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one has a molecular weight of 458.65 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one is sourced from PubChem (CID 130227308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).