4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine

C32H33N7OS — CID 90114035

IUPAC4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Sc3ccc(Nc4nnc(N5CCN6CCCCC[C@@H]6C5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C32H33N7OS/c1-40-24-19-28-30(34-20-24)29(14-15-33-28)41-25-12-10-22(11-13-25)35-31-26-8-4-5-9-27(26)32(37-36-31)39-18-17-38-16-6-2-3-7-23(38)21-39/h4-5,8-15,19-20,23H,2-3,6-7,16-18,21H2,1H3,(H,35,36)/t23-/m1/s1
InChIKeyOENKNXHXUFSIHX-HSZRJFAPSA-N
MW563.73 g/mol
LogP6.54
Rot. Bonds6

About 4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine

4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine (PubChem CID 90114035) has the molecular formula C32H33N7OS and a molecular weight of 563.73 g/mol. Its IUPAC name is 4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine
PubChem CID90114035
Molecular FormulaC32H33N7OS
Molecular Weight563.73 g/mol
Exact Mass563.25
IUPAC Name4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Sc3ccc(Nc4nnc(N5CCN6CCCCC[C@@H]6C5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C32H33N7OS/c1-40-24-19-28-30(34-20-24)29(14-15-33-28)41-25-12-10-22(11-13-25)35-31-26-8-4-5-9-27(26)32(37-36-31)39-18-17-38-16-6-2-3-7-23(38)21-39/h4-5,8-15,19-20,23H,2-3,6-7,16-18,21H2,1H3,(H,35,36)/t23-/m1/s1
InChIKeyOENKNXHXUFSIHX-HSZRJFAPSA-N
XLogP6.54
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.73
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine?
The IUPAC name of 4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine (CID 90114035) is 4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine.
What is the SMILES notation for 4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine?
The canonical SMILES for 4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine is COc1cnc2c(Sc3ccc(Nc4nnc(N5CCN6CCCCC[C@@H]6C5)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of 4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine?
The InChIKey is OENKNXHXUFSIHX-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H33N7OS/c1-40-24-19-28-30(34-20-24)29(14-15-33-28)41-25-12-10-22(11-13-25)35-31-26-8-4-5-9-27(26)32(37-36-31)39-18-17-38-16-6-2-3-7-23(38)21-39/h4-5,8-15,19-20,23H,2-3,6-7,16-18,21H2,1H3,(H,35,36)/t23-/m1/s1.
What are the key properties of 4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine?
4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine has a molecular weight of 563.73 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine is sourced from PubChem (CID 90114035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).