tert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate

C38H44Cl2N6O5 — CID 164610478

IUPACtert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate
SMILESC=CC(=O)Nc1cc(CCN2CCC(NC(=O)OC(C)(C)C)CC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C38H44Cl2N6O5/c1-8-31(47)43-28-18-23(11-14-46-15-12-26(13-16-46)42-37(48)51-38(3,4)5)17-22(2)35(28)45-36-41-21-25-19-24(9-10-27(25)44-36)32-33(39)29(49-6)20-30(50-7)34(32)40/h8-10,17-21,26H,1,11-16H2,2-7H3,(H,42,48)(H,43,47)(H,41,44,45)
InChIKeyDLBAFYUVYAIUDW-UHFFFAOYSA-N
MW735.71 g/mol
LogP8.33
Rot. Bonds11

About tert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate (PubChem CID 164610478) has the molecular formula C38H44Cl2N6O5 and a molecular weight of 735.71 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate
PubChem CID164610478
Molecular FormulaC38H44Cl2N6O5
Molecular Weight735.71 g/mol
Exact Mass734.28
IUPAC Nametert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate
SMILESC=CC(=O)Nc1cc(CCN2CCC(NC(=O)OC(C)(C)C)CC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C38H44Cl2N6O5/c1-8-31(47)43-28-18-23(11-14-46-15-12-26(13-16-46)42-37(48)51-38(3,4)5)17-22(2)35(28)45-36-41-21-25-19-24(9-10-27(25)44-36)32-33(39)29(49-6)20-30(50-7)34(32)40/h8-10,17-21,26H,1,11-16H2,2-7H3,(H,42,48)(H,43,47)(H,41,44,45)
InChIKeyDLBAFYUVYAIUDW-UHFFFAOYSA-N
XLogP8.33
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.71
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate (CID 164610478) is tert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate is C=CC(=O)Nc1cc(CCN2CCC(NC(=O)OC(C)(C)C)CC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.
What is the InChIKey of tert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate?
The InChIKey is DLBAFYUVYAIUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44Cl2N6O5/c1-8-31(47)43-28-18-23(11-14-46-15-12-26(13-16-46)42-37(48)51-38(3,4)5)17-22(2)35(28)45-36-41-21-25-19-24(9-10-27(25)44-36)32-33(39)29(49-6)20-30(50-7)34(32)40/h8-10,17-21,26H,1,11-16H2,2-7H3,(H,42,48)(H,43,47)(H,41,44,45).
What are the key properties of tert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate has a molecular weight of 735.71 g/mol, XLogP of 8.33, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 164610478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).