4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide

C32H37N5O2 — CID 155777560

IUPAC4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@H](C)O)cc4)c3c2)cc2c1N1CCN(C)C[C@H]1CC2
InChIInChI=1S/C32H37N5O2/c1-20-13-25(14-24-9-10-27-19-35(3)11-12-37(27)30(20)24)26-15-28-29(17-34-31(28)33-16-26)22-5-7-23(8-6-22)32(39)36(4)18-21(2)38/h5-8,13-17,21,27,38H,9-12,18-19H2,1-4H3,(H,33,34)/t21-,27+/m0/s1
InChIKeyVKLUEVLXUNEOCS-KDYSTLNUSA-N
MW523.68 g/mol
LogP4.72
Rot. Bonds5

About 4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide

4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide (PubChem CID 155777560) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide
PubChem CID155777560
Molecular FormulaC32H37N5O2
Molecular Weight523.68 g/mol
Exact Mass523.29
IUPAC Name4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@H](C)O)cc4)c3c2)cc2c1N1CCN(C)C[C@H]1CC2
InChIInChI=1S/C32H37N5O2/c1-20-13-25(14-24-9-10-27-19-35(3)11-12-37(27)30(20)24)26-15-28-29(17-34-31(28)33-16-26)22-5-7-23(8-6-22)32(39)36(4)18-21(2)38/h5-8,13-17,21,27,38H,9-12,18-19H2,1-4H3,(H,33,34)/t21-,27+/m0/s1
InChIKeyVKLUEVLXUNEOCS-KDYSTLNUSA-N
XLogP4.72
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide?
The IUPAC name of 4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide (CID 155777560) is 4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide.
What is the SMILES notation for 4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide?
The canonical SMILES for 4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@H](C)O)cc4)c3c2)cc2c1N1CCN(C)C[C@H]1CC2.
What is the InChIKey of 4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide?
The InChIKey is VKLUEVLXUNEOCS-KDYSTLNUSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-20-13-25(14-24-9-10-27-19-35(3)11-12-37(27)30(20)24)26-15-28-29(17-34-31(28)33-16-26)22-5-7-23(8-6-22)32(39)36(4)18-21(2)38/h5-8,13-17,21,27,38H,9-12,18-19H2,1-4H3,(H,33,34)/t21-,27+/m0/s1.
What are the key properties of 4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide?
4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide has a molecular weight of 523.68 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide is sourced from PubChem (CID 155777560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).