trans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine

C26H28F2N4O2 — CID 69441977

IUPACtrans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine
SMILESCOc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4c[nH]c5ccc(OC(F)F)cc45)C3)nc2c1
InChIInChI=1S/C26H28F2N4O2/c1-15-9-25(32-24-12-19(33-2)5-7-21(15)24)31-18-4-3-17(10-18)29-13-16-14-30-23-8-6-20(11-22(16)23)34-26(27)28/h5-9,11-12,14,17-18,26,29-30H,3-4,10,13H2,1-2H3,(H,31,32)/t17-,18-/m0/s1
InChIKeyXGUZWZLIPSXZLO-ROUUACIJSA-N
MW466.53 g/mol
LogP5.76
Rot. Bonds8

About trans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine

trans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine (PubChem CID 69441977) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is trans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine
PubChem CID69441977
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Nametrans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine
SMILESCOc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4c[nH]c5ccc(OC(F)F)cc45)C3)nc2c1
InChIInChI=1S/C26H28F2N4O2/c1-15-9-25(32-24-12-19(33-2)5-7-21(15)24)31-18-4-3-17(10-18)29-13-16-14-30-23-8-6-20(11-22(16)23)34-26(27)28/h5-9,11-12,14,17-18,26,29-30H,3-4,10,13H2,1-2H3,(H,31,32)/t17-,18-/m0/s1
InChIKeyXGUZWZLIPSXZLO-ROUUACIJSA-N
XLogP5.76
TPSA71.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze trans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine with MolForge

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Related Compounds

trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine
CID 11178792
3-[[(2R)-1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854698
1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine
CID 11350261
7-methoxy-N,4-dimethylquinolin-2-amine
CID 84619850
4-methoxy-N-[(5-methoxy-1H-indol-3-yl)methyl]aniline
CID 20509727
2-(5-methoxy-1H-indol-3-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 86985838
6-methoxy-4-methyl-N-pyrrolidin-3-ylquinolin-2-amine
CID 67443498
N-deuterio-N-[2-(difluoromethoxy)ethyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine
CID 176862230
2-[(5-methoxy-1H-indol-3-yl)methylamino]ethanol
CID 53274319
N-[(5-methoxy-1H-indol-3-yl)methyl]acetamide
CID 71554009
2-(5-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847876
4-[(7-chloro-4-methylquinolin-2-yl)amino]cyclohexan-1-ol
CID 31196506

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine (CID 69441977) is trans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine is COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4c[nH]c5ccc(OC(F)F)cc45)C3)nc2c1.
What is the InChIKey of trans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine?
The InChIKey is XGUZWZLIPSXZLO-ROUUACIJSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-15-9-25(32-24-12-19(33-2)5-7-21(15)24)31-18-4-3-17(10-18)29-13-16-14-30-23-8-6-20(11-22(16)23)34-26(27)28/h5-9,11-12,14,17-18,26,29-30H,3-4,10,13H2,1-2H3,(H,31,32)/t17-,18-/m0/s1.
What are the key properties of trans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine?
trans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine has a molecular weight of 466.53 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine is sourced from PubChem (CID 69441977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).