N-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide

C30H33N5O2 — CID 163290761

IUPACN-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cccc(C(C)(C)NC(C)=O)c4)cc3n1)CN(C)CC2
InChIInChI=1S/C30H33N5O2/c1-19(36)34-30(2,3)25-8-6-7-20(13-25)21-9-10-23-17-31-29(32-26(23)14-21)33-27-15-24-18-35(4)12-11-22(24)16-28(27)37-5/h6-10,13-17H,11-12,18H2,1-5H3,(H,34,36)(H,31,32,33)
InChIKeyLEUSKIRAVSXPKB-UHFFFAOYSA-N
MW495.63 g/mol
LogP5.41
Rot. Bonds6

About N-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide

N-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide (PubChem CID 163290761) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide
PubChem CID163290761
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC NameN-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cccc(C(C)(C)NC(C)=O)c4)cc3n1)CN(C)CC2
InChIInChI=1S/C30H33N5O2/c1-19(36)34-30(2,3)25-8-6-7-20(13-25)21-9-10-23-17-31-29(32-26(23)14-21)33-27-15-24-18-35(4)12-11-22(24)16-28(27)37-5/h6-10,13-17H,11-12,18H2,1-5H3,(H,34,36)(H,31,32,33)
InChIKeyLEUSKIRAVSXPKB-UHFFFAOYSA-N
XLogP5.41
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide (CID 163290761) is N-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide is COc1cc2c(cc1Nc1ncc3ccc(-c4cccc(C(C)(C)NC(C)=O)c4)cc3n1)CN(C)CC2.
What is the InChIKey of N-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide?
The InChIKey is LEUSKIRAVSXPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-19(36)34-30(2,3)25-8-6-7-20(13-25)21-9-10-23-17-31-29(32-26(23)14-21)33-27-15-24-18-35(4)12-11-22(24)16-28(27)37-5/h6-10,13-17H,11-12,18H2,1-5H3,(H,34,36)(H,31,32,33).
What are the key properties of N-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide?
N-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide has a molecular weight of 495.63 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 163290761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).