2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine

C27H29N7O2 — CID 164514640

IUPAC2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCOc1cc2c(cc1Nc1ncc3c(N)cc(-c4cnc5c(c4C)NCCO5)cc3n1)CN(C)CC2
InChIInChI=1S/C27H29N7O2/c1-15-19(12-30-26-25(15)29-5-7-36-26)17-8-21(28)20-13-31-27(32-22(20)9-17)33-23-10-18-14-34(2)6-4-16(18)11-24(23)35-3/h8-13,29H,4-7,14,28H2,1-3H3,(H,31,32,33)
InChIKeyFCHXKYDDXPTBDH-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.13
Rot. Bonds4

About 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine

2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 164514640) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
PubChem CID164514640
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCOc1cc2c(cc1Nc1ncc3c(N)cc(-c4cnc5c(c4C)NCCO5)cc3n1)CN(C)CC2
InChIInChI=1S/C27H29N7O2/c1-15-19(12-30-26-25(15)29-5-7-36-26)17-8-21(28)20-13-31-27(32-22(20)9-17)33-23-10-18-14-34(2)6-4-16(18)11-24(23)35-3/h8-13,29H,4-7,14,28H2,1-3H3,(H,31,32,33)
InChIKeyFCHXKYDDXPTBDH-UHFFFAOYSA-N
XLogP4.13
TPSA110.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The IUPAC name of 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 164514640) is 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.
What is the SMILES notation for 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The canonical SMILES for 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is COc1cc2c(cc1Nc1ncc3c(N)cc(-c4cnc5c(c4C)NCCO5)cc3n1)CN(C)CC2.
What is the InChIKey of 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The InChIKey is FCHXKYDDXPTBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-15-19(12-30-26-25(15)29-5-7-36-26)17-8-21(28)20-13-31-27(32-22(20)9-17)33-23-10-18-14-34(2)6-4-16(18)11-24(23)35-3/h8-13,29H,4-7,14,28H2,1-3H3,(H,31,32,33).
What are the key properties of 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine has a molecular weight of 483.58 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).