[1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate

C36H48N6O5 — CID 175102151

IUPAC[1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate
SMILESCCN(c1cc(C)cc(C(=O)NCc2c(C(C)C)cc(C)[nH]c2=O)c1-c1ccc(N2CCC(OC(N)=O)CC2)nc1)C1CCOCC1
InChIInChI=1S/C36H48N6O5/c1-6-42(26-11-15-46-16-12-26)31-18-23(4)17-29(34(43)39-21-30-28(22(2)3)19-24(5)40-35(30)44)33(31)25-7-8-32(38-20-25)41-13-9-27(10-14-41)47-36(37)45/h7-8,17-20,22,26-27H,6,9-16,21H2,1-5H3,(H2,37,45)(H,39,43)(H,40,44)
InChIKeyMCQVNECBPXVLKH-UHFFFAOYSA-N
MW644.82 g/mol
LogP5.18
Rot. Bonds10

About [1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate

[1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate (PubChem CID 175102151) has the molecular formula C36H48N6O5 and a molecular weight of 644.82 g/mol. Its IUPAC name is [1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate
PubChem CID175102151
Molecular FormulaC36H48N6O5
Molecular Weight644.82 g/mol
Exact Mass644.37
IUPAC Name[1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate
SMILESCCN(c1cc(C)cc(C(=O)NCc2c(C(C)C)cc(C)[nH]c2=O)c1-c1ccc(N2CCC(OC(N)=O)CC2)nc1)C1CCOCC1
InChIInChI=1S/C36H48N6O5/c1-6-42(26-11-15-46-16-12-26)31-18-23(4)17-29(34(43)39-21-30-28(22(2)3)19-24(5)40-35(30)44)33(31)25-7-8-32(38-20-25)41-13-9-27(10-14-41)47-36(37)45/h7-8,17-20,22,26-27H,6,9-16,21H2,1-5H3,(H2,37,45)(H,39,43)(H,40,44)
InChIKeyMCQVNECBPXVLKH-UHFFFAOYSA-N
XLogP5.18
TPSA142.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate?
The IUPAC name of [1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate (CID 175102151) is [1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate.
What is the SMILES notation for [1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate?
The canonical SMILES for [1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate is CCN(c1cc(C)cc(C(=O)NCc2c(C(C)C)cc(C)[nH]c2=O)c1-c1ccc(N2CCC(OC(N)=O)CC2)nc1)C1CCOCC1.
What is the InChIKey of [1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate?
The InChIKey is MCQVNECBPXVLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O5/c1-6-42(26-11-15-46-16-12-26)31-18-23(4)17-29(34(43)39-21-30-28(22(2)3)19-24(5)40-35(30)44)33(31)25-7-8-32(38-20-25)41-13-9-27(10-14-41)47-36(37)45/h7-8,17-20,22,26-27H,6,9-16,21H2,1-5H3,(H2,37,45)(H,39,43)(H,40,44).
What are the key properties of [1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate?
[1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate has a molecular weight of 644.82 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate is sourced from PubChem (CID 175102151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).