(2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C38H47ClF6N6O6 — CID 87998835

IUPAC(2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(c1c[nH]c2ccccc12)C(NC(=O)N1CCC[C@@H]1CN1CCCC1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H45ClN6O2.2C2HF3O2/c1-23(29-19-36-30-11-5-4-10-28(29)30)32(37-34(43)40-16-8-9-27(40)22-39-14-6-7-15-39)33(42)41-21-24(20-38(2)3)17-25-18-26(35)12-13-31(25)41;2*3-2(4,5)1(6)7/h4-5,10-13,18-19,23-24,27,32,36H,6-9,14-17,20-22H2,1-3H3,(H,37,43);2*(H,6,7)/t23?,24-,27-,32?;;/m1../s1
InChIKeyMWKMDMBBAQNZCX-KIRILXGDSA-N
MW833.27 g/mol
LogP6.60
Rot. Bonds8

About (2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87998835) has the molecular formula C38H47ClF6N6O6 and a molecular weight of 833.27 g/mol. Its IUPAC name is (2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87998835
Molecular FormulaC38H47ClF6N6O6
Molecular Weight833.27 g/mol
Exact Mass832.31
IUPAC Name(2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(c1c[nH]c2ccccc12)C(NC(=O)N1CCC[C@@H]1CN1CCCC1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H45ClN6O2.2C2HF3O2/c1-23(29-19-36-30-11-5-4-10-28(29)30)32(37-34(43)40-16-8-9-27(40)22-39-14-6-7-15-39)33(42)41-21-24(20-38(2)3)17-25-18-26(35)12-13-31(25)41;2*3-2(4,5)1(6)7/h4-5,10-13,18-19,23-24,27,32,36H,6-9,14-17,20-22H2,1-3H3,(H,37,43);2*(H,6,7)/t23?,24-,27-,32?;;/m1../s1
InChIKeyMWKMDMBBAQNZCX-KIRILXGDSA-N
XLogP6.60
TPSA149.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.27
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87998835) is (2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(c1c[nH]c2ccccc12)C(NC(=O)N1CCC[C@@H]1CN1CCCC1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MWKMDMBBAQNZCX-KIRILXGDSA-N. The full InChI is InChI=1S/C34H45ClN6O2.2C2HF3O2/c1-23(29-19-36-30-11-5-4-10-28(29)30)32(37-34(43)40-16-8-9-27(40)22-39-14-6-7-15-39)33(42)41-21-24(20-38(2)3)17-25-18-26(35)12-13-31(25)41;2*3-2(4,5)1(6)7/h4-5,10-13,18-19,23-24,27,32,36H,6-9,14-17,20-22H2,1-3H3,(H,37,43);2*(H,6,7)/t23?,24-,27-,32?;;/m1../s1.
What are the key properties of (2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 833.27 g/mol, XLogP of 6.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87998835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).