4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide

C33H42N6O2 — CID 163580724

IUPAC4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide
SMILESCc1cc(C2=CNC3N=CC(c4cc(C)c5c(c4)CC[C@@H]4CN(C)CCN54)=NC23)ccc1C(=O)N(C)CC(C)(C)O
InChIInChI=1S/C33H42N6O2/c1-20-13-22(8-10-26(20)32(40)38(6)19-33(3,4)41)27-16-34-31-29(27)36-28(17-35-31)24-14-21(2)30-23(15-24)7-9-25-18-37(5)11-12-39(25)30/h8,10,13-17,25,29,31,34,41H,7,9,11-12,18-19H2,1-6H3/t25-,29?,31?/m1/s1
InChIKeyGHICHDLQDNAWEB-ILGYYXHNSA-N
MW554.74 g/mol
LogP3.43
Rot. Bonds5

About 4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide

4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide (PubChem CID 163580724) has the molecular formula C33H42N6O2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide
PubChem CID163580724
Molecular FormulaC33H42N6O2
Molecular Weight554.74 g/mol
Exact Mass554.34
IUPAC Name4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide
SMILESCc1cc(C2=CNC3N=CC(c4cc(C)c5c(c4)CC[C@@H]4CN(C)CCN54)=NC23)ccc1C(=O)N(C)CC(C)(C)O
InChIInChI=1S/C33H42N6O2/c1-20-13-22(8-10-26(20)32(40)38(6)19-33(3,4)41)27-16-34-31-29(27)36-28(17-35-31)24-14-21(2)30-23(15-24)7-9-25-18-37(5)11-12-39(25)30/h8,10,13-17,25,29,31,34,41H,7,9,11-12,18-19H2,1-6H3/t25-,29?,31?/m1/s1
InChIKeyGHICHDLQDNAWEB-ILGYYXHNSA-N
XLogP3.43
TPSA83.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.74
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide?
The IUPAC name of 4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide (CID 163580724) is 4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide?
The canonical SMILES for 4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide is Cc1cc(C2=CNC3N=CC(c4cc(C)c5c(c4)CC[C@@H]4CN(C)CCN54)=NC23)ccc1C(=O)N(C)CC(C)(C)O.
What is the InChIKey of 4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide?
The InChIKey is GHICHDLQDNAWEB-ILGYYXHNSA-N. The full InChI is InChI=1S/C33H42N6O2/c1-20-13-22(8-10-26(20)32(40)38(6)19-33(3,4)41)27-16-34-31-29(27)36-28(17-35-31)24-14-21(2)30-23(15-24)7-9-25-18-37(5)11-12-39(25)30/h8,10,13-17,25,29,31,34,41H,7,9,11-12,18-19H2,1-6H3/t25-,29?,31?/m1/s1.
What are the key properties of 4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide?
4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide has a molecular weight of 554.74 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5,7a-dihydro-4aH-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide is sourced from PubChem (CID 163580724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).