N-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane

C27H36N4OS2 — CID 158591833

IUPACN-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane
SMILESCN(C)[C@H]1CCN(C[C@@H](NC(=O)C2(c3ccc4ccccc4n3)CC2)c2ccccc2)C1.S.S
InChIInChI=1S/C27H32N4O.2H2S/c1-30(2)22-14-17-31(18-22)19-24(20-8-4-3-5-9-20)29-26(32)27(15-16-27)25-13-12-21-10-6-7-11-23(21)28-25;;/h3-13,22,24H,14-19H2,1-2H3,(H,29,32);2*1H2/t22-,24+;;/m0../s1
InChIKeyHUNPJGBSSXOAEO-PRMRSNQMSA-N
MW496.75 g/mol
LogP3.99
Rot. Bonds7

About N-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane

N-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane (PubChem CID 158591833) has the molecular formula C27H36N4OS2 and a molecular weight of 496.75 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane
PubChem CID158591833
Molecular FormulaC27H36N4OS2
Molecular Weight496.75 g/mol
Exact Mass496.23
IUPAC NameN-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane
SMILESCN(C)[C@H]1CCN(C[C@@H](NC(=O)C2(c3ccc4ccccc4n3)CC2)c2ccccc2)C1.S.S
InChIInChI=1S/C27H32N4O.2H2S/c1-30(2)22-14-17-31(18-22)19-24(20-8-4-3-5-9-20)29-26(32)27(15-16-27)25-13-12-21-10-6-7-11-23(21)28-25;;/h3-13,22,24H,14-19H2,1-2H3,(H,29,32);2*1H2/t22-,24+;;/m0../s1
InChIKeyHUNPJGBSSXOAEO-PRMRSNQMSA-N
XLogP3.99
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.75
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane
CID 162029276
N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide
CID 56644595
N-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide
CID 56644388
N,N-dimethyl-1-[2-(methylamino)-2-phenylethyl]pyrrolidin-3-amine
CID 63164036
N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1-pyridin-2-ylcyclopropane-1-carboxamide
CID 66692410
N-[(1S)-2-[3-(hydroxymethyl)azetidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane
CID 158534719
1-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)cyclopropane-1-carboxamide
CID 66685345
1-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;hydrochloride
CID 56648017
1-(4-methoxyphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide
CID 56645217
3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide
CID 64536326
1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride
CID 157098147
1-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclohexane-1-carboxamide
CID 66692251

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane?
The IUPAC name of N-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane (CID 158591833) is N-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane?
The canonical SMILES for N-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane is CN(C)[C@H]1CCN(C[C@@H](NC(=O)C2(c3ccc4ccccc4n3)CC2)c2ccccc2)C1.S.S.
What is the InChIKey of N-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane?
The InChIKey is HUNPJGBSSXOAEO-PRMRSNQMSA-N. The full InChI is InChI=1S/C27H32N4O.2H2S/c1-30(2)22-14-17-31(18-22)19-24(20-8-4-3-5-9-20)29-26(32)27(15-16-27)25-13-12-21-10-6-7-11-23(21)28-25;;/h3-13,22,24H,14-19H2,1-2H3,(H,29,32);2*1H2/t22-,24+;;/m0../s1.
What are the key properties of N-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane?
N-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane has a molecular weight of 496.75 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-2-ylcyclopropane-1-carboxamide;sulfane is sourced from PubChem (CID 158591833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).