N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine

C51H60N8O3 — CID 90241276

IUPACN,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CC(OC)N(C)c4ccc5nc(C6CC6)nc(N6CCC(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIInChI=1S/C51H60N8O3/c1-56(37-18-20-43-41(30-37)50(54-48(52-43)35-14-15-35)58-26-22-33(23-27-58)39-10-6-8-12-45(39)60-3)32-47(62-5)57(2)38-19-21-44-42(31-38)51(55-49(53-44)36-16-17-36)59-28-24-34(25-29-59)40-11-7-9-13-46(40)61-4/h6-13,18-21,30-31,33-36,47H,14-17,22-29,32H2,1-5H3
InChIKeyOHCDXRIQXRMTRN-UHFFFAOYSA-N
MW833.09 g/mol
LogP9.66
Rot. Bonds14

About N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine

N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine (PubChem CID 90241276) has the molecular formula C51H60N8O3 and a molecular weight of 833.09 g/mol. Its IUPAC name is N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine
PubChem CID90241276
Molecular FormulaC51H60N8O3
Molecular Weight833.09 g/mol
Exact Mass832.48
IUPAC NameN,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CC(OC)N(C)c4ccc5nc(C6CC6)nc(N6CCC(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIInChI=1S/C51H60N8O3/c1-56(37-18-20-43-41(30-37)50(54-48(52-43)35-14-15-35)58-26-22-33(23-27-58)39-10-6-8-12-45(39)60-3)32-47(62-5)57(2)38-19-21-44-42(31-38)51(55-49(53-44)36-16-17-36)59-28-24-34(25-29-59)40-11-7-9-13-46(40)61-4/h6-13,18-21,30-31,33-36,47H,14-17,22-29,32H2,1-5H3
InChIKeyOHCDXRIQXRMTRN-UHFFFAOYSA-N
XLogP9.66
TPSA92.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.09
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

2-((2-(1-Fluorocyclopropyl)-4-(4-(2-methoxyphenyl)piperidin-1-yl)quinazolin-6-yl)(methyl)amino)ethan-1-ol
CID 118610427
4-[2-(2-Methoxyphenyl)quinazolin-4-yl]morpholine
CID 3233117
(2S,6R)-4-[7-(4-methoxyphenyl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine
CID 16736981
2-cyclopropyl-N-ethyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methylquinazolin-6-amine
CID 90236942
2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N,N-dimethylquinazolin-6-amine
CID 90237040
2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine
CID 90237274
2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine
CID 90237332
2-[[2-Cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol
CID 90237403
{2-Cyclopropyl-4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-quinazolin-6-yl}-dimethylamine
CID 90237466
US10118902, Example 174
CID 118610260
US10118902, Example 18
CID 118610314
US10118902, Example 125
CID 118610338

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine (CID 90241276) is N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine is COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CC(OC)N(C)c4ccc5nc(C6CC6)nc(N6CCC(c7ccccc7OC)CC6)c5c4)cc23)CC1.
What is the InChIKey of N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine?
The InChIKey is OHCDXRIQXRMTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N8O3/c1-56(37-18-20-43-41(30-37)50(54-48(52-43)35-14-15-35)58-26-22-33(23-27-58)39-10-6-8-12-45(39)60-3)32-47(62-5)57(2)38-19-21-44-42(31-38)51(55-49(53-44)36-16-17-36)59-28-24-34(25-29-59)40-11-7-9-13-46(40)61-4/h6-13,18-21,30-31,33-36,47H,14-17,22-29,32H2,1-5H3.
What are the key properties of N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine?
N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine has a molecular weight of 833.09 g/mol, XLogP of 9.66, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 90241276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).