(3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide

C42H55FN4O3 — CID 66613083

IUPAC(3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide
SMILESC=C(C)[C@@H]1[C@H](CO)ON(Cc2cccc(CN(CCN(C)C)Cc3ccccc3-c3cccc(F)c3)c2)[C@@H]1C(=O)NC1C[C@@H]2C[C@H](C1)C2(C)C
InChIInChI=1S/C42H55FN4O3/c1-28(2)39-38(27-48)50-47(40(39)41(49)44-36-22-33-21-34(23-36)42(33,3)4)25-30-12-9-11-29(19-30)24-46(18-17-45(5)6)26-32-13-7-8-16-37(32)31-14-10-15-35(43)20-31/h7-16,19-20,33-34,36,38-40,48H,1,17-18,21-27H2,2-6H3,(H,44,49)/t33-,34+,36?,38-,39+,40-/m0/s1
InChIKeyMPLSUZOCFWREOY-UYFIIVEYSA-N
MW682.93 g/mol
LogP6.67
Rot. Bonds14

About (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide

(3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide (PubChem CID 66613083) has the molecular formula C42H55FN4O3 and a molecular weight of 682.93 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide
PubChem CID66613083
Molecular FormulaC42H55FN4O3
Molecular Weight682.93 g/mol
Exact Mass682.43
IUPAC Name(3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide
SMILESC=C(C)[C@@H]1[C@H](CO)ON(Cc2cccc(CN(CCN(C)C)Cc3ccccc3-c3cccc(F)c3)c2)[C@@H]1C(=O)NC1C[C@@H]2C[C@H](C1)C2(C)C
InChIInChI=1S/C42H55FN4O3/c1-28(2)39-38(27-48)50-47(40(39)41(49)44-36-22-33-21-34(23-36)42(33,3)4)25-30-12-9-11-29(19-30)24-46(18-17-45(5)6)26-32-13-7-8-16-37(32)31-14-10-15-35(43)20-31/h7-16,19-20,33-34,36,38-40,48H,1,17-18,21-27H2,2-6H3,(H,44,49)/t33-,34+,36?,38-,39+,40-/m0/s1
InChIKeyMPLSUZOCFWREOY-UYFIIVEYSA-N
XLogP6.67
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.93
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide (CID 66613083) is (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide is C=C(C)[C@@H]1[C@H](CO)ON(Cc2cccc(CN(CCN(C)C)Cc3ccccc3-c3cccc(F)c3)c2)[C@@H]1C(=O)NC1C[C@@H]2C[C@H](C1)C2(C)C.
What is the InChIKey of (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide?
The InChIKey is MPLSUZOCFWREOY-UYFIIVEYSA-N. The full InChI is InChI=1S/C42H55FN4O3/c1-28(2)39-38(27-48)50-47(40(39)41(49)44-36-22-33-21-34(23-36)42(33,3)4)25-30-12-9-11-29(19-30)24-46(18-17-45(5)6)26-32-13-7-8-16-37(32)31-14-10-15-35(43)20-31/h7-16,19-20,33-34,36,38-40,48H,1,17-18,21-27H2,2-6H3,(H,44,49)/t33-,34+,36?,38-,39+,40-/m0/s1.
What are the key properties of (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide?
(3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide has a molecular weight of 682.93 g/mol, XLogP of 6.67, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(3-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-5-(hydroxymethyl)-4-prop-1-en-2-yl-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 66613083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).