(3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one

C63H72Cl2N12O7 — CID 174613226

IUPAC(3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one
SMILES[H]/N=C/[C@@H](CC)[C@@H](c1ccc(Cl)cc1)C(C(=O)C([C@H](c1ccc(Cl)cc1)[C@@H](/C=N/[H])CC)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@@H](O)CO)c23)CC1)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@@H](O)CO)c23)CC1
InChIInChI=1S/C63H72Cl2N12O7/c1-3-39(31-66)51(43-15-19-45(64)20-16-43)57(76-27-23-74(24-28-76)55-49(41-11-7-5-8-12-41)33-68-60-53(55)62(72-70-60)83-37-47(80)35-78)59(82)58(52(40(4-2)32-67)44-17-21-46(65)22-18-44)77-29-25-75(26-30-77)56-50(42-13-9-6-10-14-42)34-69-61-54(56)63(73-71-61)84-38-48(81)36-79/h5-22,31-34,39-40,47-48,51-52,57-58,66-67,78-81H,3-4,23-30,35-38H2,1-2H3,(H,68,70,72)(H,69,71,73)/b66-31+,67-32+/t39-,40-,47+,48+,51+,52+,57?,58?/m1/s1
InChIKeyLNBWWXATFRYYCF-RLKFLFAPSA-N
MW1180.25 g/mol
LogP8.50
Rot. Bonds26

About (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one

(3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one (PubChem CID 174613226) has the molecular formula C63H72Cl2N12O7 and a molecular weight of 1180.25 g/mol. Its IUPAC name is (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one.

Molecular Properties

Compound Name(3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one
PubChem CID174613226
Molecular FormulaC63H72Cl2N12O7
Molecular Weight1180.25 g/mol
Exact Mass1178.50
IUPAC Name(3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one
SMILES[H]/N=C/[C@@H](CC)[C@@H](c1ccc(Cl)cc1)C(C(=O)C([C@H](c1ccc(Cl)cc1)[C@@H](/C=N/[H])CC)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@@H](O)CO)c23)CC1)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@@H](O)CO)c23)CC1
InChIInChI=1S/C63H72Cl2N12O7/c1-3-39(31-66)51(43-15-19-45(64)20-16-43)57(76-27-23-74(24-28-76)55-49(41-11-7-5-8-12-41)33-68-60-53(55)62(72-70-60)83-37-47(80)35-78)59(82)58(52(40(4-2)32-67)44-17-21-46(65)22-18-44)77-29-25-75(26-30-77)56-50(42-13-9-6-10-14-42)34-69-61-54(56)63(73-71-61)84-38-48(81)36-79/h5-22,31-34,39-40,47-48,51-52,57-58,66-67,78-81H,3-4,23-30,35-38H2,1-2H3,(H,68,70,72)(H,69,71,73)/b66-31+,67-32+/t39-,40-,47+,48+,51+,52+,57?,58?/m1/s1
InChIKeyLNBWWXATFRYYCF-RLKFLFAPSA-N
XLogP8.50
TPSA260.25 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001180.25
LogP ≤ 58.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one?
The IUPAC name of (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one (CID 174613226) is (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one.
What is the SMILES notation for (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one?
The canonical SMILES for (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one is [H]/N=C/[C@@H](CC)[C@@H](c1ccc(Cl)cc1)C(C(=O)C([C@H](c1ccc(Cl)cc1)[C@@H](/C=N/[H])CC)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@@H](O)CO)c23)CC1)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@@H](O)CO)c23)CC1.
What is the InChIKey of (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one?
The InChIKey is LNBWWXATFRYYCF-RLKFLFAPSA-N. The full InChI is InChI=1S/C63H72Cl2N12O7/c1-3-39(31-66)51(43-15-19-45(64)20-16-43)57(76-27-23-74(24-28-76)55-49(41-11-7-5-8-12-41)33-68-60-53(55)62(72-70-60)83-37-47(80)35-78)59(82)58(52(40(4-2)32-67)44-17-21-46(65)22-18-44)77-29-25-75(26-30-77)56-50(42-13-9-6-10-14-42)34-69-61-54(56)63(73-71-61)84-38-48(81)36-79/h5-22,31-34,39-40,47-48,51-52,57-58,66-67,78-81H,3-4,23-30,35-38H2,1-2H3,(H,68,70,72)(H,69,71,73)/b66-31+,67-32+/t39-,40-,47+,48+,51+,52+,57?,58?/m1/s1.
What are the key properties of (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one?
(3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one has a molecular weight of 1180.25 g/mol, XLogP of 8.50, 26 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one is sourced from PubChem (CID 174613226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).