pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate

C29H35N5O5 — CID 156781185

IUPACpyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILESCOCCN1CCN(c2ccc(OC)cc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
InChIInChI=1S/C29H35N5O5/c1-37-17-16-33-12-14-34(15-13-33)27-10-9-25(38-2)18-26(27)28(35)32-24-7-5-22(6-8-24)20-31-29(36)39-21-23-4-3-11-30-19-23/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,31,36)(H,32,35)
InChIKeySIKDOWIWMSTJIV-UHFFFAOYSA-N
MW533.63 g/mol
LogP3.54
Rot. Bonds11

About pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (PubChem CID 156781185) has the molecular formula C29H35N5O5 and a molecular weight of 533.63 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
PubChem CID156781185
Molecular FormulaC29H35N5O5
Molecular Weight533.63 g/mol
Exact Mass533.26
IUPAC Namepyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILESCOCCN1CCN(c2ccc(OC)cc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
InChIInChI=1S/C29H35N5O5/c1-37-17-16-33-12-14-34(15-13-33)27-10-9-25(38-2)18-26(27)28(35)32-24-7-5-22(6-8-24)20-31-29(36)39-21-23-4-3-11-30-19-23/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,31,36)(H,32,35)
InChIKeySIKDOWIWMSTJIV-UHFFFAOYSA-N
XLogP3.54
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (CID 156781185) is pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is COCCN1CCN(c2ccc(OC)cc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The InChIKey is SIKDOWIWMSTJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5/c1-37-17-16-33-12-14-34(15-13-33)27-10-9-25(38-2)18-26(27)28(35)32-24-7-5-22(6-8-24)20-31-29(36)39-21-23-4-3-11-30-19-23/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,31,36)(H,32,35).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate has a molecular weight of 533.63 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 156781185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).