tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate

C29H40N4O2 — CID 153017691

IUPACtert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate
SMILESC=Cc1ccc2c(c1)CN(C1CCC(CC(=O)OC(C)(C)C)CC1)c1nc(NCCCC)ncc1-2
InChIInChI=1S/C29H40N4O2/c1-6-8-15-30-28-31-18-25-24-14-11-20(7-2)16-22(24)19-33(27(25)32-28)23-12-9-21(10-13-23)17-26(34)35-29(3,4)5/h7,11,14,16,18,21,23H,2,6,8-10,12-13,15,17,19H2,1,3-5H3,(H,30,31,32)
InChIKeyVBHSBMFOKQVCRN-UHFFFAOYSA-N
MW476.67 g/mol
LogP6.61
Rot. Bonds8

About tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate

tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate (PubChem CID 153017691) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate
PubChem CID153017691
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Nametert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate
SMILESC=Cc1ccc2c(c1)CN(C1CCC(CC(=O)OC(C)(C)C)CC1)c1nc(NCCCC)ncc1-2
InChIInChI=1S/C29H40N4O2/c1-6-8-15-30-28-31-18-25-24-14-11-20(7-2)16-22(24)19-33(27(25)32-28)23-12-9-21(10-13-23)17-26(34)35-29(3,4)5/h7,11,14,16,18,21,23H,2,6,8-10,12-13,15,17,19H2,1,3-5H3,(H,30,31,32)
InChIKeyVBHSBMFOKQVCRN-UHFFFAOYSA-N
XLogP6.61
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate with MolForge

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Related Compounds

tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate
CID 122695904
3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde
CID 122695859
[4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid
CID 122686449
5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine
CID 122686450
tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 118439946
2-(butylamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 171483040
tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate
CID 58235996
tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 140752162
4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 134163999
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
CID 144944262
tert-butyl N-[4-[(5-ethenylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 146882600

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate (CID 153017691) is tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate is C=Cc1ccc2c(c1)CN(C1CCC(CC(=O)OC(C)(C)C)CC1)c1nc(NCCCC)ncc1-2.
What is the InChIKey of tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate?
The InChIKey is VBHSBMFOKQVCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-6-8-15-30-28-31-18-25-24-14-11-20(7-2)16-22(24)19-33(27(25)32-28)23-12-9-21(10-13-23)17-26(34)35-29(3,4)5/h7,11,14,16,18,21,23H,2,6,8-10,12-13,15,17,19H2,1,3-5H3,(H,30,31,32).
What are the key properties of tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate?
tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate has a molecular weight of 476.67 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate is sourced from PubChem (CID 153017691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).