(3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride

C57H62Cl4N12O — CID 174613150

IUPAC(3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride
SMILESCl.Cl.[H]/N=C/C(CC)C(c1ccc(Cl)cc1)C(C(=O)C([C@H](c1ccc(Cl)cc1)C(/C=N/[H])CC)N1CCN(c2c(-c3ccccc3)cnc3[nH]ncc23)CC1)N1CCN(c2c(-c3ccccc3)cnc3[nH]ncc23)CC1
InChIInChI=1S/C57H60Cl2N12O.2ClH/c1-3-37(31-60)49(41-15-19-43(58)20-16-41)53(70-27-23-68(24-28-70)51-45(39-11-7-5-8-12-39)33-62-56-47(51)35-64-66-56)55(72)54(50(38(4-2)32-61)42-17-21-44(59)22-18-42)71-29-25-69(26-30-71)52-46(40-13-9-6-10-14-40)34-63-57-48(52)36-65-67-57;;/h5-22,31-38,49-50,53-54,60-61H,3-4,23-30H2,1-2H3,(H,62,64,66)(H,63,65,67);2*1H/b60-31+,61-32+;;/t37?,38?,49-,50?,53?,54?;;/m0../s1
InChIKeyHZWZDTCHUMSYFO-MBYGCLEGSA-N
MW1073.02 g/mol
LogP11.88
Rot. Bonds18

About (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride

(3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride (PubChem CID 174613150) has the molecular formula C57H62Cl4N12O and a molecular weight of 1073.02 g/mol. Its IUPAC name is (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride.

Molecular Properties

Compound Name(3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride
PubChem CID174613150
Molecular FormulaC57H62Cl4N12O
Molecular Weight1073.02 g/mol
Exact Mass1070.39
IUPAC Name(3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride
SMILESCl.Cl.[H]/N=C/C(CC)C(c1ccc(Cl)cc1)C(C(=O)C([C@H](c1ccc(Cl)cc1)C(/C=N/[H])CC)N1CCN(c2c(-c3ccccc3)cnc3[nH]ncc23)CC1)N1CCN(c2c(-c3ccccc3)cnc3[nH]ncc23)CC1
InChIInChI=1S/C57H60Cl2N12O.2ClH/c1-3-37(31-60)49(41-15-19-43(58)20-16-41)53(70-27-23-68(24-28-70)51-45(39-11-7-5-8-12-39)33-62-56-47(51)35-64-66-56)55(72)54(50(38(4-2)32-61)42-17-21-44(59)22-18-42)71-29-25-69(26-30-71)52-46(40-13-9-6-10-14-40)34-63-57-48(52)36-65-67-57;;/h5-22,31-38,49-50,53-54,60-61H,3-4,23-30H2,1-2H3,(H,62,64,66)(H,63,65,67);2*1H/b60-31+,61-32+;;/t37?,38?,49-,50?,53?,54?;;/m0../s1
InChIKeyHZWZDTCHUMSYFO-MBYGCLEGSA-N
XLogP11.88
TPSA160.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.02
LogP ≤ 511.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride?
The IUPAC name of (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride (CID 174613150) is (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride.
What is the SMILES notation for (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride?
The canonical SMILES for (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride is Cl.Cl.[H]/N=C/C(CC)C(c1ccc(Cl)cc1)C(C(=O)C([C@H](c1ccc(Cl)cc1)C(/C=N/[H])CC)N1CCN(c2c(-c3ccccc3)cnc3[nH]ncc23)CC1)N1CCN(c2c(-c3ccccc3)cnc3[nH]ncc23)CC1.
What is the InChIKey of (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride?
The InChIKey is HZWZDTCHUMSYFO-MBYGCLEGSA-N. The full InChI is InChI=1S/C57H60Cl2N12O.2ClH/c1-3-37(31-60)49(41-15-19-43(58)20-16-41)53(70-27-23-68(24-28-70)51-45(39-11-7-5-8-12-39)33-62-56-47(51)35-64-66-56)55(72)54(50(38(4-2)32-61)42-17-21-44(59)22-18-42)71-29-25-69(26-30-71)52-46(40-13-9-6-10-14-40)34-63-57-48(52)36-65-67-57;;/h5-22,31-38,49-50,53-54,60-61H,3-4,23-30H2,1-2H3,(H,62,64,66)(H,63,65,67);2*1H/b60-31+,61-32+;;/t37?,38?,49-,50?,53?,54?;;/m0../s1.
What are the key properties of (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride?
(3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride has a molecular weight of 1073.02 g/mol, XLogP of 11.88, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-3,9-dimethanimidoyl-5,7-bis[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]undecan-6-one;dihydrochloride is sourced from PubChem (CID 174613150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).