ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate

C29H38N6O3 — CID 57402466

IUPACethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N(C)CC)cc2)N2CCN(Cc3nc[nH]c3C)CC2)c1
InChIInChI=1S/C29H38N6O3/c1-5-33(4)28(36)23-12-10-22(11-13-23)27(24-8-7-9-25(18-24)32-29(37)38-6-2)35-16-14-34(15-17-35)19-26-21(3)30-20-31-26/h7-13,18,20,27H,5-6,14-17,19H2,1-4H3,(H,30,31)(H,32,37)/t27-/m1/s1
InChIKeyZLMMTVJZWSOPAL-HHHXNRCGSA-N
MW518.66 g/mol
LogP4.29
Rot. Bonds9

About ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate

ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate (PubChem CID 57402466) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate
PubChem CID57402466
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC Nameethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N(C)CC)cc2)N2CCN(Cc3nc[nH]c3C)CC2)c1
InChIInChI=1S/C29H38N6O3/c1-5-33(4)28(36)23-12-10-22(11-13-23)27(24-8-7-9-25(18-24)32-29(37)38-6-2)35-16-14-34(15-17-35)19-26-21(3)30-20-31-26/h7-13,18,20,27H,5-6,14-17,19H2,1-4H3,(H,30,31)(H,32,37)/t27-/m1/s1
InChIKeyZLMMTVJZWSOPAL-HHHXNRCGSA-N
XLogP4.29
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate (CID 57402466) is ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N(C)CC)cc2)N2CCN(Cc3nc[nH]c3C)CC2)c1.
What is the InChIKey of ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is ZLMMTVJZWSOPAL-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-5-33(4)28(36)23-12-10-22(11-13-23)27(24-8-7-9-25(18-24)32-29(37)38-6-2)35-16-14-34(15-17-35)19-26-21(3)30-20-31-26/h7-13,18,20,27H,5-6,14-17,19H2,1-4H3,(H,30,31)(H,32,37)/t27-/m1/s1.
What are the key properties of ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate?
ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 518.66 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 57402466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).