1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one

C28H43N7O2 — CID 155527661

IUPAC1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one
SMILESCOc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCCN1CCCC1=O
InChIInChI=1S/C28H43N7O2/c1-32-11-6-14-35(18-17-32)28-30-24-19-21(7-4-12-34-13-5-8-26(34)36)25(37-3)20-23(24)27(31-28)29-22-9-15-33(2)16-10-22/h19-20,22H,4-18H2,1-3H3,(H,29,30,31)
InChIKeyVAAQORJZPYRYHH-UHFFFAOYSA-N
MW509.70 g/mol
LogP2.84
Rot. Bonds8

About 1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one

1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one (PubChem CID 155527661) has the molecular formula C28H43N7O2 and a molecular weight of 509.70 g/mol. Its IUPAC name is 1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one
PubChem CID155527661
Molecular FormulaC28H43N7O2
Molecular Weight509.70 g/mol
Exact Mass509.35
IUPAC Name1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one
SMILESCOc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCCN1CCCC1=O
InChIInChI=1S/C28H43N7O2/c1-32-11-6-14-35(18-17-32)28-30-24-19-21(7-4-12-34-13-5-8-26(34)36)25(37-3)20-23(24)27(31-28)29-22-9-15-33(2)16-10-22/h19-20,22H,4-18H2,1-3H3,(H,29,30,31)
InChIKeyVAAQORJZPYRYHH-UHFFFAOYSA-N
XLogP2.84
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one (CID 155527661) is 1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one is COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCCN1CCCC1=O.
What is the InChIKey of 1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one?
The InChIKey is VAAQORJZPYRYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N7O2/c1-32-11-6-14-35(18-17-32)28-30-24-19-21(7-4-12-34-13-5-8-26(34)36)25(37-3)20-23(24)27(31-28)29-22-9-15-33(2)16-10-22/h19-20,22H,4-18H2,1-3H3,(H,29,30,31).
What are the key properties of 1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one?
1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one has a molecular weight of 509.70 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 155527661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).