(3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen

C53H69N9O12 — CID 159357324

About (3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen

(3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen (PubChem CID 159357324) has the molecular formula C53H69N9O12 and a molecular weight of 1024.19 g/mol. Its IUPAC name is (3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen.

Molecular Properties

• Compound Name: (3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen
• PubChem CID: 159357324
• Molecular Formula: C53H69N9O12
• Molecular Weight: 1024.19 g/mol
• Exact Mass: 1023.51
• IUPAC Name: (3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen
• SMILES: COc1cc([C@H]2CCN(C)C[C@@H]2O)ccc1[N+](=O)[O-].COc1cc([C@H]2CCN(C)C[C@@H]2O)ccc1[N+](=O)[O-].COc1cc([C@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.[H][H]
• InChI: InChI=1S/C27H31N5O4.2C13H18N2O4.H2/c1-35-25-6-4-3-5-21(25)23-10-8-19-16-28-27(30-32(19)23)29-22-9-7-18(15-26(22)36-2)20-11-12-31(13-14-33)17-24(20)34;2*1-14-6-5-10(12(16)8-14)9-3-4-11(15(17)18)13(7-9)19-2;/h3-10,15-16,20,24,33-34H,11-14,17H2,1-2H3,(H,29,30);2*3-4,7,10,12,16H,5-6,8H2,1-2H3;1H/t20-,24+;2*10-,12+;/m111./s1
• InChIKey: LIBZKJVSQUTTOZ-CTRMLRCISA-N
• XLogP: 6.31
• TPSA: 256.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.19
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen?

The IUPAC name of (3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen (CID 159357324) is (3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen.

What is the SMILES notation for (3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen?

The canonical SMILES for (3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen is COc1cc([C@H]2CCN(C)C[C@@H]2O)ccc1[N+](=O)[O-].COc1cc([C@H]2CCN(C)C[C@@H]2O)ccc1[N+](=O)[O-].COc1cc([C@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.[H][H].

What is the InChIKey of (3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen?

The InChIKey is LIBZKJVSQUTTOZ-CTRMLRCISA-N. The full InChI is InChI=1S/C27H31N5O4.2C13H18N2O4.H2/c1-35-25-6-4-3-5-21(25)23-10-8-19-16-28-27(30-32(19)23)29-22-9-7-18(15-26(22)36-2)20-11-12-31(13-14-33)17-24(20)34;2*1-14-6-5-10(12(16)8-14)9-3-4-11(15(17)18)13(7-9)19-2;/h3-10,15-16,20,24,33-34H,11-14,17H2,1-2H3,(H,29,30);2*3-4,7,10,12,16H,5-6,8H2,1-2H3;1H/t20-,24+;2*10-,12+;/m111./s1.

What are the key properties of (3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen?

(3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen has a molecular weight of 1024.19 g/mol, XLogP of 6.31, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen is sourced from PubChem (CID 159357324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).