[[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate

C63H75N11O16P2 — CID 170962096

IUPAC[[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate
SMILESCOc1ccc(C(=O)N2C[C@H](C)N(CC3CCN(c4nc(C(COP(=O)(O)OP(=O)(O)OCCNC(=O)CCCCCN5C(=O)C=CC5=O)(OC5CC5)c5ccccc5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)C[C@H]2C)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C63H75N11O16P2/c1-40-36-74(59(79)44-15-19-52(86-4)51(34-44)72-31-25-54(76)67-62(72)81)41(2)35-71(40)37-42-23-29-70(30-24-42)61-66-50-18-14-43(49-38-69(3)60(80)57-47(49)22-26-65-57)33-48(50)58(68-61)63(89-46-16-17-46,45-11-7-5-8-12-45)39-88-92(84,85)90-91(82,83)87-32-27-64-53(75)13-9-6-10-28-73-55(77)20-21-56(73)78/h5,7-8,11-12,14-15,18-22,26,33-34,38,40-42,46,65H,6,9-10,13,16-17,23-25,27-32,35-37,39H2,1-4H3,(H,64,75)(H,82,83)(H,84,85)(H,67,76,81)/t40-,41+,63?/m0/s1
InChIKeyVOUBPNZLPLNOPZ-XIXVOSAKSA-N
MW1304.30 g/mol
LogP6.66
Rot. Bonds26

About [[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate

[[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate (PubChem CID 170962096) has the molecular formula C63H75N11O16P2 and a molecular weight of 1304.30 g/mol. Its IUPAC name is [[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate.

Molecular Properties

Compound Name[[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate
PubChem CID170962096
Molecular FormulaC63H75N11O16P2
Molecular Weight1304.30 g/mol
Exact Mass1303.49
IUPAC Name[[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate
SMILESCOc1ccc(C(=O)N2C[C@H](C)N(CC3CCN(c4nc(C(COP(=O)(O)OP(=O)(O)OCCNC(=O)CCCCCN5C(=O)C=CC5=O)(OC5CC5)c5ccccc5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)C[C@H]2C)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C63H75N11O16P2/c1-40-36-74(59(79)44-15-19-52(86-4)51(34-44)72-31-25-54(76)67-62(72)81)41(2)35-71(40)37-42-23-29-70(30-24-42)61-66-50-18-14-43(49-38-69(3)60(80)57-47(49)22-26-65-57)33-48(50)58(68-61)63(89-46-16-17-46,45-11-7-5-8-12-45)39-88-92(84,85)90-91(82,83)87-32-27-64-53(75)13-9-6-10-28-73-55(77)20-21-56(73)78/h5,7-8,11-12,14-15,18-22,26,33-34,38,40-42,46,65H,6,9-10,13,16-17,23-25,27-32,35-37,39H2,1-4H3,(H,64,75)(H,82,83)(H,84,85)(H,67,76,81)/t40-,41+,63?/m0/s1
InChIKeyVOUBPNZLPLNOPZ-XIXVOSAKSA-N
XLogP6.66
TPSA327.00 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001304.30
LogP ≤ 56.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate?
The IUPAC name of [[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate (CID 170962096) is [[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate.
What is the SMILES notation for [[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate?
The canonical SMILES for [[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate is COc1ccc(C(=O)N2C[C@H](C)N(CC3CCN(c4nc(C(COP(=O)(O)OP(=O)(O)OCCNC(=O)CCCCCN5C(=O)C=CC5=O)(OC5CC5)c5ccccc5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)C[C@H]2C)cc1N1CCC(=O)NC1=O.
What is the InChIKey of [[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate?
The InChIKey is VOUBPNZLPLNOPZ-XIXVOSAKSA-N. The full InChI is InChI=1S/C63H75N11O16P2/c1-40-36-74(59(79)44-15-19-52(86-4)51(34-44)72-31-25-54(76)67-62(72)81)41(2)35-71(40)37-42-23-29-70(30-24-42)61-66-50-18-14-43(49-38-69(3)60(80)57-47(49)22-26-65-57)33-48(50)58(68-61)63(89-46-16-17-46,45-11-7-5-8-12-45)39-88-92(84,85)90-91(82,83)87-32-27-64-53(75)13-9-6-10-28-73-55(77)20-21-56(73)78/h5,7-8,11-12,14-15,18-22,26,33-34,38,40-42,46,65H,6,9-10,13,16-17,23-25,27-32,35-37,39H2,1-4H3,(H,64,75)(H,82,83)(H,84,85)(H,67,76,81)/t40-,41+,63?/m0/s1.
What are the key properties of [[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate?
[[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate has a molecular weight of 1304.30 g/mol, XLogP of 6.66, 26 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]-hydroxyphosphoryl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate is sourced from PubChem (CID 170962096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).