methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate

C30H37N5O3 — CID 57402465

IUPACmethyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)OC)c2)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C30H37N5O3/c1-4-34(5-2)29(36)25-13-11-24(12-14-25)28(26-9-6-10-27(20-26)32-30(37)38-3)35-18-16-33(17-19-35)22-23-8-7-15-31-21-23/h6-15,20-21,28H,4-5,16-19,22H2,1-3H3,(H,32,37)/t28-/m1/s1
InChIKeyFEFGAECMIYQVFL-MUUNZHRXSA-N
MW515.66 g/mol
LogP4.65
Rot. Bonds9

About methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate

methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate (PubChem CID 57402465) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
PubChem CID57402465
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Namemethyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)OC)c2)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C30H37N5O3/c1-4-34(5-2)29(36)25-13-11-24(12-14-25)28(26-9-6-10-27(20-26)32-30(37)38-3)35-18-16-33(17-19-35)22-23-8-7-15-31-21-23/h6-15,20-21,28H,4-5,16-19,22H2,1-3H3,(H,32,37)/t28-/m1/s1
InChIKeyFEFGAECMIYQVFL-MUUNZHRXSA-N
XLogP4.65
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate (CID 57402465) is methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate is CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)OC)c2)N2CCN(Cc3cccnc3)CC2)cc1.
What is the InChIKey of methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is FEFGAECMIYQVFL-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-4-34(5-2)29(36)25-13-11-24(12-14-25)28(26-9-6-10-27(20-26)32-30(37)38-3)35-18-16-33(17-19-35)22-23-8-7-15-31-21-23/h6-15,20-21,28H,4-5,16-19,22H2,1-3H3,(H,32,37)/t28-/m1/s1.
What are the key properties of methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 515.66 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 57402465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).