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

C24H39N7O4 — CID 10117241

IUPACethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCNC(=O)C1
InChIInChI=1S/C24H39N7O4/c1-3-35-23(34)28-22(31-14-11-26-20(32)16-31)27-19(15-18-7-5-4-6-8-18)21(33)29-24(17-25)9-12-30(2)13-10-24/h18-19H,3-16H2,1-2H3,(H,26,32)(H,29,33)(H,27,28,34)
InChIKeyJWWYIBHNWJBXGR-UHFFFAOYSA-N
MW489.62 g/mol
LogP0.96
Rot. Bonds6

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

ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate (PubChem CID 10117241) has the molecular formula C24H39N7O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate
PubChem CID10117241
Molecular FormulaC24H39N7O4
Molecular Weight489.62 g/mol
Exact Mass489.31
IUPAC Nameethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCNC(=O)C1
InChIInChI=1S/C24H39N7O4/c1-3-35-23(34)28-22(31-14-11-26-20(32)16-31)27-19(15-18-7-5-4-6-8-18)21(33)29-24(17-25)9-12-30(2)13-10-24/h18-19H,3-16H2,1-2H3,(H,26,32)(H,29,33)(H,27,28,34)
InChIKeyJWWYIBHNWJBXGR-UHFFFAOYSA-N
XLogP0.96
TPSA139.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate (CID 10117241) is ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]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-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate is CCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCNC(=O)C1.
What is the InChIKey of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate?
The InChIKey is JWWYIBHNWJBXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O4/c1-3-35-23(34)28-22(31-14-11-26-20(32)16-31)27-19(15-18-7-5-4-6-8-18)21(33)29-24(17-25)9-12-30(2)13-10-24/h18-19H,3-16H2,1-2H3,(H,26,32)(H,29,33)(H,27,28,34).
What are the key properties of ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate?
ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate has a molecular weight of 489.62 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate is sourced from PubChem (CID 10117241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).