(1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one

C46H60N7O3+ — CID 91260948

IUPAC(1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one
SMILESCN1CCN(c2ccccc2CC2(Cc3ccccc3N3CCN(C)CC3)CC[N@+](c3ccc(C(C)(C)O)cc3)(c3ccc(N4CCOCC4)nc3)C2=O)CC1
InChIInChI=1S/C46H60N7O3/c1-45(2,55)38-13-15-39(16-14-38)53(40-17-18-43(47-35-40)52-28-31-56-32-29-52)30-19-46(44(53)54,33-36-9-5-7-11-41(36)50-24-20-48(3)21-25-50)34-37-10-6-8-12-42(37)51-26-22-49(4)23-27-51/h5-18,35,55H,19-34H2,1-4H3/q+1/t53-/m0/s1
InChIKeyLSPWUCJCIBHAES-DTSDQNDWSA-N
MW759.03 g/mol
LogP5.69
Rot. Bonds10

About (1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one

(1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one (PubChem CID 91260948) has the molecular formula C46H60N7O3+ and a molecular weight of 759.03 g/mol. Its IUPAC name is (1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one.

Molecular Properties

Compound Name(1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one
PubChem CID91260948
Molecular FormulaC46H60N7O3+
Molecular Weight759.03 g/mol
Exact Mass758.48
IUPAC Name(1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one
SMILESCN1CCN(c2ccccc2CC2(Cc3ccccc3N3CCN(C)CC3)CC[N@+](c3ccc(C(C)(C)O)cc3)(c3ccc(N4CCOCC4)nc3)C2=O)CC1
InChIInChI=1S/C46H60N7O3/c1-45(2,55)38-13-15-39(16-14-38)53(40-17-18-43(47-35-40)52-28-31-56-32-29-52)30-19-46(44(53)54,33-36-9-5-7-11-41(36)50-24-20-48(3)21-25-50)34-37-10-6-8-12-42(37)51-26-22-49(4)23-27-51/h5-18,35,55H,19-34H2,1-4H3/q+1/t53-/m0/s1
InChIKeyLSPWUCJCIBHAES-DTSDQNDWSA-N
XLogP5.69
TPSA75.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.03
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one?
The IUPAC name of (1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one (CID 91260948) is (1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one.
What is the SMILES notation for (1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one?
The canonical SMILES for (1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one is CN1CCN(c2ccccc2CC2(Cc3ccccc3N3CCN(C)CC3)CC[N@+](c3ccc(C(C)(C)O)cc3)(c3ccc(N4CCOCC4)nc3)C2=O)CC1.
What is the InChIKey of (1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one?
The InChIKey is LSPWUCJCIBHAES-DTSDQNDWSA-N. The full InChI is InChI=1S/C46H60N7O3/c1-45(2,55)38-13-15-39(16-14-38)53(40-17-18-43(47-35-40)52-28-31-56-32-29-52)30-19-46(44(53)54,33-36-9-5-7-11-41(36)50-24-20-48(3)21-25-50)34-37-10-6-8-12-42(37)51-26-22-49(4)23-27-51/h5-18,35,55H,19-34H2,1-4H3/q+1/t53-/m0/s1.
What are the key properties of (1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one?
(1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one has a molecular weight of 759.03 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3,3-bis[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-ium-2-one is sourced from PubChem (CID 91260948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).