ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate

C24H35N7O3 — CID 69417987

IUPACethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)c1cnccn1
InChIInChI=1S/C24H35N7O3/c1-3-34-23(33)29-21(20-16-26-11-12-27-20)28-19(15-18-7-5-4-6-8-18)22(32)30-24(17-25)9-13-31(2)14-10-24/h11-12,16,18-19H,3-10,13-15H2,1-2H3,(H,30,32)(H,28,29,33)
InChIKeyTUJOPRPJYJVQAI-UHFFFAOYSA-N
MW469.59 g/mol
LogP2.41
Rot. Bonds7

About ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate

ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate (PubChem CID 69417987) has the molecular formula C24H35N7O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate
PubChem CID69417987
Molecular FormulaC24H35N7O3
Molecular Weight469.59 g/mol
Exact Mass469.28
IUPAC Nameethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)c1cnccn1
InChIInChI=1S/C24H35N7O3/c1-3-34-23(33)29-21(20-16-26-11-12-27-20)28-19(15-18-7-5-4-6-8-18)22(32)30-24(17-25)9-13-31(2)14-10-24/h11-12,16,18-19H,3-10,13-15H2,1-2H3,(H,30,32)(H,28,29,33)
InChIKeyTUJOPRPJYJVQAI-UHFFFAOYSA-N
XLogP2.41
TPSA132.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate (CID 69417987) is ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate is CCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)c1cnccn1.
What is the InChIKey of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate?
The InChIKey is TUJOPRPJYJVQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O3/c1-3-34-23(33)29-21(20-16-26-11-12-27-20)28-19(15-18-7-5-4-6-8-18)22(32)30-24(17-25)9-13-31(2)14-10-24/h11-12,16,18-19H,3-10,13-15H2,1-2H3,(H,30,32)(H,28,29,33).
What are the key properties of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate?
ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate has a molecular weight of 469.59 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 69417987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).