ethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate

C22H40N6O3 — CID 176858253

IUPACethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2NCC(C(=O)NC)C(NC3CCC(C4CC4)NC3)N2)CC1
InChIInChI=1S/C22H40N6O3/c1-3-31-21(30)15-8-10-28(11-9-15)22-25-13-17(20(29)23-2)19(27-22)26-16-6-7-18(24-12-16)14-4-5-14/h14-19,22,24-27H,3-13H2,1-2H3,(H,23,29)
InChIKeyWJHCFVZBXINXEC-UHFFFAOYSA-N
MW436.60 g/mol
LogP-0.45
Rot. Bonds7

About ethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate

ethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate (PubChem CID 176858253) has the molecular formula C22H40N6O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is ethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate
PubChem CID176858253
Molecular FormulaC22H40N6O3
Molecular Weight436.60 g/mol
Exact Mass436.32
IUPAC Nameethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2NCC(C(=O)NC)C(NC3CCC(C4CC4)NC3)N2)CC1
InChIInChI=1S/C22H40N6O3/c1-3-31-21(30)15-8-10-28(11-9-15)22-25-13-17(20(29)23-2)19(27-22)26-16-6-7-18(24-12-16)14-4-5-14/h14-19,22,24-27H,3-13H2,1-2H3,(H,23,29)
InChIKeyWJHCFVZBXINXEC-UHFFFAOYSA-N
XLogP-0.45
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

4-[(6-cyclopropylpiperidin-3-yl)amino]-N-methyl-2-[3-(methylcarbamoyl)pyrrolidin-1-yl]-1,3-diazinane-5-carboxamide
CID 170754085
4-[(6-cyclopropylpiperidin-3-yl)amino]-N-methyl-2-(2-methylpiperazin-1-yl)-1,3-diazinane-5-carboxamide
CID 176858265
ethyl 1-(methylcarbamoyl)piperidine-4-carboxylate
CID 13106482
ethyl 1-methanidylpiperidine-4-carboxylate
CID 21030013
ethyl 4-[(1-cyclopropylpyrrolidin-3-yl)amino]cyclohexane-1-carboxylate
CID 62981321
ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11423819
ethyl 1-cyclobutylpiperidine-4-carboxylate
CID 91436949
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate
CID 117272825
ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate (CID 176858253) is ethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2NCC(C(=O)NC)C(NC3CCC(C4CC4)NC3)N2)CC1.
What is the InChIKey of ethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate?
The InChIKey is WJHCFVZBXINXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O3/c1-3-31-21(30)15-8-10-28(11-9-15)22-25-13-17(20(29)23-2)19(27-22)26-16-6-7-18(24-12-16)14-4-5-14/h14-19,22,24-27H,3-13H2,1-2H3,(H,23,29).
What are the key properties of ethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate has a molecular weight of 436.60 g/mol, XLogP of -0.45, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 176858253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).