7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate

C18H25N5O3 — CID 144800695

IUPAC7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate
SMILESCC(=O)OC(C)(C)C.CCn1c(C=O)cc2c3c(ncn3C)c(N)nc21
InChIInChI=1S/C12H13N5O.C6H12O2/c1-3-17-7(5-18)4-8-10-9(14-6-16(10)2)11(13)15-12(8)17;1-5(7)8-6(2,3)4/h4-6H,3H2,1-2H3,(H2,13,15);1-4H3
InChIKeyCBZCOHVLEQJFRT-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.69
Rot. Bonds2

About 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate

7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate (PubChem CID 144800695) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate.

Molecular Properties

Compound Name7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate
PubChem CID144800695
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate
SMILESCC(=O)OC(C)(C)C.CCn1c(C=O)cc2c3c(ncn3C)c(N)nc21
InChIInChI=1S/C12H13N5O.C6H12O2/c1-3-17-7(5-18)4-8-10-9(14-6-16(10)2)11(13)15-12(8)17;1-5(7)8-6(2,3)4/h4-6H,3H2,1-2H3,(H2,13,15);1-4H3
InChIKeyCBZCOHVLEQJFRT-UHFFFAOYSA-N
XLogP2.69
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate with MolForge

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Related Compounds

N,N-Dicyclopropyl-6-Ethyl-4-[(3-Methoxypropyl)amino]-1-Methyl-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine-7-Carboxamide
CID 91827514
N,N-Dicyclopropyl-6-[(2s)-2,3-Dihydroxypropyl]-1-Methyl-4-(Methylamino)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine-7-Carboxamide
CID 91827515
1-[1-(Imidazo[1,2-A]pyridin-5-Yl)-7-(Morpholin-4-Yl)indolizin-3-Yl]ethanone
CID 127038798
N,N-dicyclopropyl-10-ethyl-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
CID 122191618
N,N-dicyclopropyl-10-(3-hydroxypropyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
CID 122191616
N,N-dicyclopropyl-10-[(2R)-2-hydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
CID 122191617
2-methoxyethyl N-[11-(dicyclopropylcarbamoyl)-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]carbamate
CID 122191619
N,N-dicyclopropyl-10-ethyl-7-(2-methoxyethylcarbamoylamino)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
CID 122191620
N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
CID 122191622
10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
CID 122191623
N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-N,3-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
CID 122191624
7-methyl-4-[4-(propanoylamino)phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 127046091

Frequently Asked Questions

What is the IUPAC name of 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate?
The IUPAC name of 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate (CID 144800695) is 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate.
What is the SMILES notation for 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate?
The canonical SMILES for 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate is CC(=O)OC(C)(C)C.CCn1c(C=O)cc2c3c(ncn3C)c(N)nc21.
What is the InChIKey of 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate?
The InChIKey is CBZCOHVLEQJFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O.C6H12O2/c1-3-17-7(5-18)4-8-10-9(14-6-16(10)2)11(13)15-12(8)17;1-5(7)8-6(2,3)4/h4-6H,3H2,1-2H3,(H2,13,15);1-4H3.
What are the key properties of 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate?
7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate has a molecular weight of 359.43 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate is sourced from PubChem (CID 144800695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).