ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate

C26H33N5O5 — CID 5166711

IUPACethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
SMILES[H]/N=c1/c(C(=O)N2CCC(C(=O)OCC)CC2)cc2c(=O)n3ccccc3nc2n1CCCOC(C)C
InChIInChI=1S/C26H33N5O5/c1-4-35-26(34)18-9-13-29(14-10-18)24(32)19-16-20-23(28-21-8-5-6-11-30(21)25(20)33)31(22(19)27)12-7-15-36-17(2)3/h5-6,8,11,16-18,27H,4,7,9-10,12-15H2,1-3H3/b27-22-
InChIKeyJHJLWMSWHIFJPS-QYQHSDTDSA-N
MW495.58 g/mol
LogP2.36
Rot. Bonds8

About ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate (PubChem CID 5166711) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
PubChem CID5166711
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Nameethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
SMILES[H]/N=c1/c(C(=O)N2CCC(C(=O)OCC)CC2)cc2c(=O)n3ccccc3nc2n1CCCOC(C)C
InChIInChI=1S/C26H33N5O5/c1-4-35-26(34)18-9-13-29(14-10-18)24(32)19-16-20-23(28-21-8-5-6-11-30(21)25(20)33)31(22(19)27)12-7-15-36-17(2)3/h5-6,8,11,16-18,27H,4,7,9-10,12-15H2,1-3H3/b27-22-
InChIKeyJHJLWMSWHIFJPS-QYQHSDTDSA-N
XLogP2.36
TPSA118.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
CID 3252991
6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 4670966
7-(3-ethoxypropyl)-5-(4-ethylpiperazine-1-carbonyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 5039827
ethyl 1-[6-imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
CID 3649213
ethyl 1-(7-ethyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate
CID 18822510
ethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate
CID 3807857
ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
CID 18822490
6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3678081
7-benzyl-5-(4-benzylpiperidine-1-carbonyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 4039122
N-tert-butyl-7-(3-ethoxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822423
6-imino-11-methyl-5-(4-methylpiperidine-1-carbonyl)-7-octyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 18822485
7-hexyl-6-imino-N-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3368681

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate (CID 5166711) is ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate is [H]/N=c1/c(C(=O)N2CCC(C(=O)OCC)CC2)cc2c(=O)n3ccccc3nc2n1CCCOC(C)C.
What is the InChIKey of ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is JHJLWMSWHIFJPS-QYQHSDTDSA-N. The full InChI is InChI=1S/C26H33N5O5/c1-4-35-26(34)18-9-13-29(14-10-18)24(32)19-16-20-23(28-21-8-5-6-11-30(21)25(20)33)31(22(19)27)12-7-15-36-17(2)3/h5-6,8,11,16-18,27H,4,7,9-10,12-15H2,1-3H3/b27-22-.
What are the key properties of ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 5166711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).