(2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide

C70H90N12O14 — CID 171463489

About (2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide

(2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide (PubChem CID 171463489) has the molecular formula C70H90N12O14 and a molecular weight of 1323.56 g/mol. Its IUPAC name is (2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide
• PubChem CID: 171463489
• Molecular Formula: C70H90N12O14
• Molecular Weight: 1323.56 g/mol
• Exact Mass: 1322.67
• IUPAC Name: (2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide
• SMILES: CCOCCOCCOCCOCCOCCC(=O)N[C@@H](CC(N)=O)C(=O)NCN1C(=O)CCN(c2cc(C#CCNC3(C)CCN(C4CCN(c5nc(C(CO)(OC6CC6)c6ccccc6)c6cc(-c7cn(C)c(=O)c8[nH]ccc78)ccc6n5)CC4)CC3)ccc2OC)C1=O
• InChI: InChI=1S/C70H90N12O14/c1-5-91-34-35-93-38-39-95-41-40-94-37-36-92-33-23-61(85)75-57(44-60(71)84)65(87)73-47-82-62(86)22-30-81(68(82)89)58-42-48(13-18-59(58)90-4)10-9-26-74-69(2)24-31-79(32-25-69)51-20-28-80(29-21-51)67-76-56-17-14-49(55-45-78(3)66(88)63-53(55)19-27-72-63)43-54(56)64(77-67)70(46-83,96-52-15-16-52)50-11-7-6-8-12-50/h6-8,11-14,17-19,27,42-43,45,51-52,57,72,74,83H,5,15-16,20-26,28-41,44,46-47H2,1-4H3,(H2,71,84)(H,73,87)(H,75,85)/t57-,70?/m0/s1
• InChIKey: IUXFYISZIHKXCU-YYLMVQSUSA-N
• XLogP: 4.45
• TPSA: 308.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.56
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide?

The IUPAC name of (2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide (CID 171463489) is (2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide.

What is the SMILES notation for (2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide?

The canonical SMILES for (2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide is CCOCCOCCOCCOCCOCCC(=O)N[C@@H](CC(N)=O)C(=O)NCN1C(=O)CCN(c2cc(C#CCNC3(C)CCN(C4CCN(c5nc(C(CO)(OC6CC6)c6ccccc6)c6cc(-c7cn(C)c(=O)c8[nH]ccc78)ccc6n5)CC4)CC3)ccc2OC)C1=O.

What is the InChIKey of (2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide?

The InChIKey is IUXFYISZIHKXCU-YYLMVQSUSA-N. The full InChI is InChI=1S/C70H90N12O14/c1-5-91-34-35-93-38-39-95-41-40-94-37-36-92-33-23-61(85)75-57(44-60(71)84)65(87)73-47-82-62(86)22-30-81(68(82)89)58-42-48(13-18-59(58)90-4)10-9-26-74-69(2)24-31-79(32-25-69)51-20-28-80(29-21-51)67-76-56-17-14-49(55-45-78(3)66(88)63-53(55)19-27-72-63)43-54(56)64(77-67)70(46-83,96-52-15-16-52)50-11-7-6-8-12-50/h6-8,11-14,17-19,27,42-43,45,51-52,57,72,74,83H,5,15-16,20-26,28-41,44,46-47H2,1-4H3,(H2,71,84)(H,73,87)(H,75,85)/t57-,70?/m0/s1.

What are the key properties of (2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide?

(2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide has a molecular weight of 1323.56 g/mol, XLogP of 4.45, 34 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-1-phenylethyl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide is sourced from PubChem (CID 171463489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).