N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N-methylpropane-1,3-diamine

C51H60N8O3 — CID 90241275

IUPACN,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N-methylpropane-1,3-diamine
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(NCCC(OC)N(C)c4ccc5nc(C6CC6)nc(N6CCC(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIInChI=1S/C51H60N8O3/c1-57(38-18-20-44-42(32-38)51(56-49(54-44)36-15-16-36)59-29-24-34(25-30-59)40-10-6-8-12-46(40)61-3)47(62-4)21-26-52-37-17-19-43-41(31-37)50(55-48(53-43)35-13-14-35)58-27-22-33(23-28-58)39-9-5-7-11-45(39)60-2/h5-12,17-20,31-36,47,52H,13-16,21-30H2,1-4H3
InChIKeyXLPVOTKKTDLUPO-UHFFFAOYSA-N
MW833.09 g/mol
LogP10.02
Rot. Bonds15

About N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N-methylpropane-1,3-diamine

N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N-methylpropane-1,3-diamine (PubChem CID 90241275) 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-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N-methylpropane-1,3-diamine
PubChem CID90241275
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-methylpropane-1,3-diamine
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(NCCC(OC)N(C)c4ccc5nc(C6CC6)nc(N6CCC(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIInChI=1S/C51H60N8O3/c1-57(38-18-20-44-42(32-38)51(56-49(54-44)36-15-16-36)59-29-24-34(25-30-59)40-10-6-8-12-46(40)61-3)47(62-4)21-26-52-37-17-19-43-41(31-37)50(55-48(53-43)35-13-14-35)58-27-22-33(23-28-58)39-9-5-7-11-45(39)60-2/h5-12,17-20,31-36,47,52H,13-16,21-30H2,1-4H3
InChIKeyXLPVOTKKTDLUPO-UHFFFAOYSA-N
XLogP10.02
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.09
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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-methylpropane-1,3-diamine?
The IUPAC name of N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N-methylpropane-1,3-diamine (CID 90241275) is N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N-methylpropane-1,3-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-methylpropane-1,3-diamine?
The canonical SMILES for N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N-methylpropane-1,3-diamine is COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(NCCC(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-methylpropane-1,3-diamine?
The InChIKey is XLPVOTKKTDLUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N8O3/c1-57(38-18-20-44-42(32-38)51(56-49(54-44)36-15-16-36)59-29-24-34(25-30-59)40-10-6-8-12-46(40)61-3)47(62-4)21-26-52-37-17-19-43-41(31-37)50(55-48(53-43)35-13-14-35)58-27-22-33(23-28-58)39-9-5-7-11-45(39)60-2/h5-12,17-20,31-36,47,52H,13-16,21-30H2,1-4H3.
What are the key properties of N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N-methylpropane-1,3-diamine?
N,N'-bis[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1-methoxy-N-methylpropane-1,3-diamine has a molecular weight of 833.09 g/mol, XLogP of 10.02, 15 rotatable bonds, 1 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-methylpropane-1,3-diamine is sourced from PubChem (CID 90241275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).