6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline

C25H32F3N4+ — CID 67469330

IUPAC6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C(F)(F)F)cc(N2CCc3cc([N+]4([C@H]5CCNC5)CCC[C@@H]4C)ccc3C2)n1
InChIInChI=1S/C25H32F3N4/c1-17-12-21(25(26,27)28)14-24(30-17)31-10-8-19-13-22(6-5-20(19)16-31)32(11-3-4-18(32)2)23-7-9-29-15-23/h5-6,12-14,18,23,29H,3-4,7-11,15-16H2,1-2H3/q+1/t18-,23-,32?/m0/s1
InChIKeyQDOASBPYINWBLX-FJKIUJQJSA-N
MW445.55 g/mol
LogP4.82
Rot. Bonds3

About 6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline

6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 67469330) has the molecular formula C25H32F3N4+ and a molecular weight of 445.55 g/mol. Its IUPAC name is 6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline
PubChem CID67469330
Molecular FormulaC25H32F3N4+
Molecular Weight445.55 g/mol
Exact Mass445.26
IUPAC Name6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C(F)(F)F)cc(N2CCc3cc([N+]4([C@H]5CCNC5)CCC[C@@H]4C)ccc3C2)n1
InChIInChI=1S/C25H32F3N4/c1-17-12-21(25(26,27)28)14-24(30-17)31-10-8-19-13-22(6-5-20(19)16-31)32(11-3-4-18(32)2)23-7-9-29-15-23/h5-6,12-14,18,23,29H,3-4,7-11,15-16H2,1-2H3/q+1/t18-,23-,32?/m0/s1
InChIKeyQDOASBPYINWBLX-FJKIUJQJSA-N
XLogP4.82
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline (CID 67469330) is 6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline is Cc1cc(C(F)(F)F)cc(N2CCc3cc([N+]4([C@H]5CCNC5)CCC[C@@H]4C)ccc3C2)n1.
What is the InChIKey of 6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is QDOASBPYINWBLX-FJKIUJQJSA-N. The full InChI is InChI=1S/C25H32F3N4/c1-17-12-21(25(26,27)28)14-24(30-17)31-10-8-19-13-22(6-5-20(19)16-31)32(11-3-4-18(32)2)23-7-9-29-15-23/h5-6,12-14,18,23,29H,3-4,7-11,15-16H2,1-2H3/q+1/t18-,23-,32?/m0/s1.
What are the key properties of 6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline?
6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 445.55 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 67469330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).