6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide

C54H68N12O5 — CID 170612945

About 6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide

6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide (PubChem CID 170612945) has the molecular formula C54H68N12O5 and a molecular weight of 965.22 g/mol. Its IUPAC name is 6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide
• PubChem CID: 170612945
• Molecular Formula: C54H68N12O5
• Molecular Weight: 965.22 g/mol
• Exact Mass: 964.54
• IUPAC Name: 6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide
• SMILES: CC1c2c([nH]c(N)c2/C=C(\N)c2ccccc2O)CCN1c1ncc(C2CCN(C3CC4(C3)CN(C(=O)NC(C(=O)N3CCCC3C(=O)NCc3ccc5c(CO)nccc5c3)C(C)(C)C)C4)CC2)cn1
• InChI: InChI=1S/C54H68N12O5/c1-32-46-40(23-41(55)39-8-5-6-10-45(39)68)48(56)61-42(46)16-21-65(32)51-59-27-36(28-60-51)34-14-19-63(20-15-34)37-24-54(25-37)30-64(31-54)52(71)62-47(53(2,3)4)50(70)66-18-7-9-44(66)49(69)58-26-33-11-12-38-35(22-33)13-17-57-43(38)29-67/h5-6,8,10-13,17,22-23,27-28,32,34,37,44,47,61,67-68H,7,9,14-16,18-21,24-26,29-31,55-56H2,1-4H3,(H,58,69)(H,62,71)/b41-23-
• InChIKey: UCQAQSRMKYJOKY-PTZDRTPLSA-N
• XLogP: 5.79
• TPSA: 235.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	965.22
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide?

The IUPAC name of 6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide (CID 170612945) is 6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide.

What is the SMILES notation for 6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide?

The canonical SMILES for 6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide is CC1c2c([nH]c(N)c2/C=C(\N)c2ccccc2O)CCN1c1ncc(C2CCN(C3CC4(C3)CN(C(=O)NC(C(=O)N3CCCC3C(=O)NCc3ccc5c(CO)nccc5c3)C(C)(C)C)C4)CC2)cn1.

What is the InChIKey of 6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide?

The InChIKey is UCQAQSRMKYJOKY-PTZDRTPLSA-N. The full InChI is InChI=1S/C54H68N12O5/c1-32-46-40(23-41(55)39-8-5-6-10-45(39)68)48(56)61-42(46)16-21-65(32)51-59-27-36(28-60-51)34-14-19-63(20-15-34)37-24-54(25-37)30-64(31-54)52(71)62-47(53(2,3)4)50(70)66-18-7-9-44(66)49(69)58-26-33-11-12-38-35(22-33)13-17-57-43(38)29-67/h5-6,8,10-13,17,22-23,27-28,32,34,37,44,47,61,67-68H,7,9,14-16,18-21,24-26,29-31,55-56H2,1-4H3,(H,58,69)(H,62,71)/b41-23-.

What are the key properties of 6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide?

6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide has a molecular weight of 965.22 g/mol, XLogP of 5.79, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]-N-[1-[2-[[1-(hydroxymethyl)isoquinolin-6-yl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-azaspiro[3.3]heptane-2-carboxamide is sourced from PubChem (CID 170612945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).