cyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane

C57H62N6O10S3 — CID 159790935

IUPACcyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane
SMILESC1CCOC1.Cc1ccc(S(=O)(=O)OCCCOc2ccc3n[nH]c(S(=O)(=O)c4cccc5ccccc45)c3c2)cc1.NC1CC1.O=S(=O)(c1cccc2ccccc12)c1[nH]nc2ccc(OCCCNC3CC3)cc12
InChIInChI=1S/C27H24N2O6S2.C23H23N3O3S.C4H8O.C3H7N/c1-19-10-13-22(14-11-19)37(32,33)35-17-5-16-34-21-12-15-25-24(18-21)27(29-28-25)36(30,31)26-9-4-7-20-6-2-3-8-23(20)26;27-30(28,22-8-3-6-16-5-1-2-7-19(16)22)23-20-15-18(11-12-21(20)25-26-23)29-14-4-13-24-17-9-10-17;1-2-4-5-3-1;4-3-1-2-3/h2-4,6-15,18H,5,16-17H2,1H3,(H,28,29);1-3,5-8,11-12,15,17,24H,4,9-10,13-14H2,(H,25,26);1-4H2;3H,1-2,4H2
InChIKeyNINVQSNFRHFKOT-UHFFFAOYSA-N
MW1087.36 g/mol
LogP10.01
Rot. Bonds17

About cyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane

cyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane (PubChem CID 159790935) has the molecular formula C57H62N6O10S3 and a molecular weight of 1087.36 g/mol. Its IUPAC name is cyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane.

Molecular Properties

Compound Namecyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane
PubChem CID159790935
Molecular FormulaC57H62N6O10S3
Molecular Weight1087.36 g/mol
Exact Mass1086.37
IUPAC Namecyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane
SMILESC1CCOC1.Cc1ccc(S(=O)(=O)OCCCOc2ccc3n[nH]c(S(=O)(=O)c4cccc5ccccc45)c3c2)cc1.NC1CC1.O=S(=O)(c1cccc2ccccc12)c1[nH]nc2ccc(OCCCNC3CC3)cc12
InChIInChI=1S/C27H24N2O6S2.C23H23N3O3S.C4H8O.C3H7N/c1-19-10-13-22(14-11-19)37(32,33)35-17-5-16-34-21-12-15-25-24(18-21)27(29-28-25)36(30,31)26-9-4-7-20-6-2-3-8-23(20)26;27-30(28,22-8-3-6-16-5-1-2-7-19(16)22)23-20-15-18(11-12-21(20)25-26-23)29-14-4-13-24-17-9-10-17;1-2-4-5-3-1;4-3-1-2-3/h2-4,6-15,18H,5,16-17H2,1H3,(H,28,29);1-3,5-8,11-12,15,17,24H,4,9-10,13-14H2,(H,25,26);1-4H2;3H,1-2,4H2
InChIKeyNINVQSNFRHFKOT-UHFFFAOYSA-N
XLogP10.01
TPSA234.75 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.36
LogP ≤ 510.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane?
The IUPAC name of cyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane (CID 159790935) is cyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane.
What is the SMILES notation for cyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane?
The canonical SMILES for cyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane is C1CCOC1.Cc1ccc(S(=O)(=O)OCCCOc2ccc3n[nH]c(S(=O)(=O)c4cccc5ccccc45)c3c2)cc1.NC1CC1.O=S(=O)(c1cccc2ccccc12)c1[nH]nc2ccc(OCCCNC3CC3)cc12.
What is the InChIKey of cyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane?
The InChIKey is NINVQSNFRHFKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6S2.C23H23N3O3S.C4H8O.C3H7N/c1-19-10-13-22(14-11-19)37(32,33)35-17-5-16-34-21-12-15-25-24(18-21)27(29-28-25)36(30,31)26-9-4-7-20-6-2-3-8-23(20)26;27-30(28,22-8-3-6-16-5-1-2-7-19(16)22)23-20-15-18(11-12-21(20)25-26-23)29-14-4-13-24-17-9-10-17;1-2-4-5-3-1;4-3-1-2-3/h2-4,6-15,18H,5,16-17H2,1H3,(H,28,29);1-3,5-8,11-12,15,17,24H,4,9-10,13-14H2,(H,25,26);1-4H2;3H,1-2,4H2.
What are the key properties of cyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane?
cyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane has a molecular weight of 1087.36 g/mol, XLogP of 10.01, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane is sourced from PubChem (CID 159790935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).